ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate

C11H14ClNO2 — CID 7047015

IUPACethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cccc(Cl)c1
InChIInChI=1S/C11H14ClNO2/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6,10H,2,7,13H2,1H3/t10-/m0/s1
InChIKeyPQQICJYHWOLBIR-JTQLQIEISA-N
MW227.69 g/mol
LogP2.29
Rot. Bonds4

About ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate

ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate (PubChem CID 7047015) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
PubChem CID7047015
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Nameethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cccc(Cl)c1
InChIInChI=1S/C11H14ClNO2/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6,10H,2,7,13H2,1H3/t10-/m0/s1
InChIKeyPQQICJYHWOLBIR-JTQLQIEISA-N
XLogP2.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
3-amino-3-(3-chlorophenyl)propanoate
CID 22608540
ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate
CID 140851212
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
3-amino-3-(3-chlorophenyl)propanamide;hydrochloride
CID 122360252
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155
ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate
CID 140935831
ethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate
CID 175005334
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate (CID 7047015) is ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate is CCOC(=O)C[C@H](N)c1cccc(Cl)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate?
The InChIKey is PQQICJYHWOLBIR-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6,10H,2,7,13H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate?
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate has a molecular weight of 227.69 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate is sourced from PubChem (CID 7047015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).