ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate

C14H18ClNO3 — CID 81356588

IUPACethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3/c1-3-19-14(18)9-8-13(17)16-10(2)11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyCMUJEISVLMJNMK-JTQLQIEISA-N
MW283.76 g/mol
LogP2.86
Rot. Bonds6

About ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate

ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate (PubChem CID 81356588) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate
PubChem CID81356588
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Nameethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3/c1-3-19-14(18)9-8-13(17)16-10(2)11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyCMUJEISVLMJNMK-JTQLQIEISA-N
XLogP2.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanoate
CID 81352239
4-amino-N-[1-(4-chlorophenyl)ethyl]pentanamide;hydrochloride
CID 120559125
ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate
CID 81363588
sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate
CID 154832871
ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate
CID 51954482
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypentanamide
CID 81354657
6-amino-N-[(1R)-1-(4-chlorophenyl)ethyl]hexanamide
CID 81353655
6-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]hexanamide
CID 81355233
5-amino-N-[1-(4-chlorophenyl)ethyl]-4-methylpentanamide
CID 82011641
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxybutanamide
CID 81354540
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579596
ethyl 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoate
CID 81380473

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate (CID 81356588) is ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N[C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate?
The InChIKey is CMUJEISVLMJNMK-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-3-19-14(18)9-8-13(17)16-10(2)11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate?
ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate has a molecular weight of 283.76 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 81356588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).