4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

C18H22FN3O4 — CID 122080093

IUPAC4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(N2CCCC2=O)c(F)c1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H22FN3O4/c19-14-10-13(7-8-15(14)22-9-1-2-16(22)23)21-18(26)20-12-5-3-11(4-6-12)17(24)25/h7-8,10-12H,1-6,9H2,(H,24,25)(H2,20,21,26)
InChIKeyWFKDGDZVAJPESW-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.72
Rot. Bonds4

About 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122080093) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122080093
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(N2CCCC2=O)c(F)c1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H22FN3O4/c19-14-10-13(7-8-15(14)22-9-1-2-16(22)23)21-18(26)20-12-5-3-11(4-6-12)17(24)25/h7-8,10-12H,1-6,9H2,(H,24,25)(H2,20,21,26)
InChIKeyWFKDGDZVAJPESW-UHFFFAOYSA-N
XLogP2.72
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclopentanecarbonylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide
CID 86939743
4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid
CID 122080097
4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122085082
4-[(4-cyclobutyloxy-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122086184
cis-(1R,3S)-3-[(3,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106324149
4-[(3-cyclopropyl-4-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122092618
1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 128930624
2-cyclopentyloxy-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 86939779
3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122080094
cis-(1R,3S)-3-[(4-bromo-3-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319809
N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide
CID 127638623
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122080093) is 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(N2CCCC2=O)c(F)c1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is WFKDGDZVAJPESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c19-14-10-13(7-8-15(14)22-9-1-2-16(22)23)21-18(26)20-12-5-3-11(4-6-12)17(24)25/h7-8,10-12H,1-6,9H2,(H,24,25)(H2,20,21,26).
What are the key properties of 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 363.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122080093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).