3-[1-(3-chlorophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrol-3-yl]propanoic acid

C19H23ClN2O3 — CID 50938654

IUPAC3-[1-(3-chlorophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrol-3-yl]propanoic acid
SMILESO=C(O)CCC1=C(NC2CCCCC2)C(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H23ClN2O3/c20-14-5-4-8-16(11-14)22-12-13(9-10-17(23)24)18(19(22)25)21-15-6-2-1-3-7-15/h4-5,8,11,15,21H,1-3,6-7,9-10,12H2,(H,23,24)
InChIKeyDSCWTUAMHKHGGW-UHFFFAOYSA-N
MW362.86 g/mol
LogP3.73
Rot. Bonds6

About 3-[1-(3-chlorophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrol-3-yl]propanoic acid

3-[1-(3-chlorophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrol-3-yl]propanoic acid (PubChem CID 50938654) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is 3-[1-(3-chlorophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-chlorophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrol-3-yl]propanoic acid
PubChem CID50938654
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Name3-[1-(3-chlorophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrol-3-yl]propanoic acid
SMILESO=C(O)CCC1=C(NC2CCCCC2)C(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H23ClN2O3/c20-14-5-4-8-16(11-14)22-12-13(9-10-17(23)24)18(19(22)25)21-15-6-2-1-3-7-15/h4-5,8,11,15,21H,1-3,6-7,9-10,12H2,(H,23,24)
InChIKeyDSCWTUAMHKHGGW-UHFFFAOYSA-N
XLogP3.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 125151475
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4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
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3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-cyclohexylpyrazole-5-carboxamide
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[4-(3-chlorophenyl)piperazin-1-yl]-[6-(cyclopentylamino)-3-pyridinyl]methanone
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chlorophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(3-chlorophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrol-3-yl]propanoic acid (CID 50938654) is 3-[1-(3-chlorophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-chlorophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-chlorophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrol-3-yl]propanoic acid is O=C(O)CCC1=C(NC2CCCCC2)C(=O)N(c2cccc(Cl)c2)C1.
What is the InChIKey of 3-[1-(3-chlorophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrol-3-yl]propanoic acid?
The InChIKey is DSCWTUAMHKHGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c20-14-5-4-8-16(11-14)22-12-13(9-10-17(23)24)18(19(22)25)21-15-6-2-1-3-7-15/h4-5,8,11,15,21H,1-3,6-7,9-10,12H2,(H,23,24).
What are the key properties of 3-[1-(3-chlorophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrol-3-yl]propanoic acid?
3-[1-(3-chlorophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrol-3-yl]propanoic acid has a molecular weight of 362.86 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chlorophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 50938654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).