ethyl 4-amino-3-(4-chlorophenyl)butanoate

C12H16ClNO2 — CID 13074186

IUPACethyl 4-amino-3-(4-chlorophenyl)butanoate
SMILESCCOC(=O)CC(CN)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO2/c1-2-16-12(15)7-10(8-14)9-3-5-11(13)6-4-9/h3-6,10H,2,7-8,14H2,1H3
InChIKeyBGCSVERETAZWQO-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.34
Rot. Bonds5

About ethyl 4-amino-3-(4-chlorophenyl)butanoate

ethyl 4-amino-3-(4-chlorophenyl)butanoate (PubChem CID 13074186) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is ethyl 4-amino-3-(4-chlorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(4-chlorophenyl)butanoate
PubChem CID13074186
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Nameethyl 4-amino-3-(4-chlorophenyl)butanoate
SMILESCCOC(=O)CC(CN)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO2/c1-2-16-12(15)7-10(8-14)9-3-5-11(13)6-4-9/h3-6,10H,2,7-8,14H2,1H3
InChIKeyBGCSVERETAZWQO-UHFFFAOYSA-N
XLogP2.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Baclofen
CID 2284
Arbaclofen
CID 44602
(S)-Baclofen
CID 44600
Phenylalanine, 4-chloro-, methyl ester
CID 26532
4-Amino-3-(2-chlorophenyl)butanoic acid
CID 21950279
Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-, hydrochloride (1:1)
CID 6602720
Baclofen zwitterion
CID 78422631
(3R)-4-amino-3-(2-chlorophenyl)butanoic acid
CID 44297702
4-Chloro-DL-phenylalanine methyl ester hydrochloride
CID 2733277
Arbaclofen Hydrochloride
CID 44601
4-Amino-2-(4-chlorophenyl)butanoic acid--hydrogen chloride (1/1)
CID 48213
Methyl 3-amino-3-(4-chlorophenyl)-propionate
CID 3704340

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(4-chlorophenyl)butanoate?
The IUPAC name of ethyl 4-amino-3-(4-chlorophenyl)butanoate (CID 13074186) is ethyl 4-amino-3-(4-chlorophenyl)butanoate.
What is the SMILES notation for ethyl 4-amino-3-(4-chlorophenyl)butanoate?
The canonical SMILES for ethyl 4-amino-3-(4-chlorophenyl)butanoate is CCOC(=O)CC(CN)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-amino-3-(4-chlorophenyl)butanoate?
The InChIKey is BGCSVERETAZWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-2-16-12(15)7-10(8-14)9-3-5-11(13)6-4-9/h3-6,10H,2,7-8,14H2,1H3.
What are the key properties of ethyl 4-amino-3-(4-chlorophenyl)butanoate?
ethyl 4-amino-3-(4-chlorophenyl)butanoate has a molecular weight of 241.72 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(4-chlorophenyl)butanoate is sourced from PubChem (CID 13074186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).