methyl (3S)-3-amino-3-(2H-1,3-benzodioxol-5-yl)propanoate hydrochloride

methyl (3S)-3-amino-3-(2H-1,3-benzodioxol-5-yl)propanoate hydrochloride

CAS: 223697-48-1

Formula: C11H14ClNO4

SMILES: Cl.COC(=O)C[C@H](N)C1=CC=C2OCOC2=C1

IUPAC: methyl (3S)-3-amino-3-(2H-1,3-benzodioxol-5-yl)propanoate hydrochloride

InChI: InChI=1S/C11H13NO4.ClH/c1-14-11(13)5-8(12)7-2-3-9-10(4-7)16-6-15-9;/h2-4,8H,5-6,12H2,1H3;1H/t8-;/m0./s1

Composition: C (50.88%), H (5.43%), Cl (13.65%), N (5.39%), O (24.64%)

Molar Mass: 259.69

Atom Count: 31

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	259.0611356
Formal Charge	0
FSP3	0.36
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	IVKKOAMWYVPZCG-QRPNPIFTSA-N
Lipinski's Rule of Five	1
Molar Refractivity	55.52
Topological Polar Surface Area	70.78
Polarizability	22.48
Ring Count	2
Rotatable Bond Count	4

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