[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate

C17H20ClNO3 — CID 9066128

IUPAC[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
SMILESC[C@H](NC(=O)COC(=O)C[C@@H]1C=CCC1)c1cccc(Cl)c1
InChIInChI=1S/C17H20ClNO3/c1-12(14-7-4-8-15(18)10-14)19-16(20)11-22-17(21)9-13-5-2-3-6-13/h2,4-5,7-8,10,12-13H,3,6,9,11H2,1H3,(H,19,20)/t12-,13+/m0/s1
InChIKeyUIVYMJRUTAGMTQ-QWHCGFSZSA-N
MW321.80 g/mol
LogP3.42
Rot. Bonds6

About [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate (PubChem CID 9066128) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
PubChem CID9066128
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
SMILESC[C@H](NC(=O)COC(=O)C[C@@H]1C=CCC1)c1cccc(Cl)c1
InChIInChI=1S/C17H20ClNO3/c1-12(14-7-4-8-15(18)10-14)19-16(20)11-22-17(21)9-13-5-2-3-6-13/h2,4-5,7-8,10,12-13H,3,6,9,11H2,1H3,(H,19,20)/t12-,13+/m0/s1
InChIKeyUIVYMJRUTAGMTQ-QWHCGFSZSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579291
N-[1-(3-chlorophenyl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 54913622
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065488
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(cyclopropylamino)acetamide
CID 81372786
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7841039
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8912381
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-(4-chloroanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065493
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 7826717
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065405
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
CID 9063151
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840313

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate (CID 9066128) is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate is C[C@H](NC(=O)COC(=O)C[C@@H]1C=CCC1)c1cccc(Cl)c1.
What is the InChIKey of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The InChIKey is UIVYMJRUTAGMTQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-12(14-7-4-8-15(18)10-14)19-16(20)11-22-17(21)9-13-5-2-3-6-13/h2,4-5,7-8,10,12-13H,3,6,9,11H2,1H3,(H,19,20)/t12-,13+/m0/s1.
What are the key properties of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate has a molecular weight of 321.80 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 9066128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).