[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

C16H18ClNO3 — CID 7932594

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@H]1CC=CCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO3/c17-14-8-6-12(7-9-14)10-18-15(19)11-21-16(20)13-4-2-1-3-5-13/h1-2,6-9,13H,3-5,10-11H2,(H,18,19)/t13-/m0/s1
InChIKeyQOCQFYJHJSDLHK-ZDUSSCGKSA-N
MW307.78 g/mol
LogP2.86
Rot. Bonds5

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932594) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID7932594
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@H]1CC=CCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO3/c17-14-8-6-12(7-9-14)10-18-15(19)11-21-16(20)13-4-2-1-3-5-13/h1-2,6-9,13H,3-5,10-11H2,(H,18,19)/t13-/m0/s1
InChIKeyQOCQFYJHJSDLHK-ZDUSSCGKSA-N
XLogP2.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.86
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-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566951
[2-(2,5-dichloroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932637
cis-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 2080889
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645365
[2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 55313115
[2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932619
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2500187
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601875
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7949108
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932591
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 8566791
[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2080167

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (CID 7932594) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is O=C(COC(=O)[C@H]1CC=CCC1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is QOCQFYJHJSDLHK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18ClNO3/c17-14-8-6-12(7-9-14)10-18-15(19)11-21-16(20)13-4-2-1-3-5-13/h1-2,6-9,13H,3-5,10-11H2,(H,18,19)/t13-/m0/s1.
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).