ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate

C12H16ClNO2 — CID 140851212

IUPACethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(C)cc(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-3-16-12(15)7-11(14)9-4-8(2)5-10(13)6-9/h4-6,11H,3,7,14H2,1-2H3/t11-/m0/s1
InChIKeyQIPFYQOMMIGMBL-NSHDSACASA-N
MW241.72 g/mol
LogP2.60
Rot. Bonds4

About ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate

ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate (PubChem CID 140851212) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate
PubChem CID140851212
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Nameethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(C)cc(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-3-16-12(15)7-11(14)9-4-8(2)5-10(13)6-9/h4-6,11H,3,7,14H2,1-2H3/t11-/m0/s1
InChIKeyQIPFYQOMMIGMBL-NSHDSACASA-N
XLogP2.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
CID 78974740
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
CID 171221735
ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride
CID 140633514
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate
CID 175002644
ethyl 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate
CID 117329427
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate
CID 131875698
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride
CID 171233538
ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate
CID 171200015

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate (CID 140851212) is ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate is CCOC(=O)C[C@H](N)c1cc(C)cc(Cl)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate?
The InChIKey is QIPFYQOMMIGMBL-NSHDSACASA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-3-16-12(15)7-11(14)9-4-8(2)5-10(13)6-9/h4-6,11H,3,7,14H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate?
ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate has a molecular weight of 241.72 g/mol, XLogP of 2.60, 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-chloro-5-methylphenyl)propanoate is sourced from PubChem (CID 140851212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).