3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid

C14H16BrFN2O3 — CID 107593237

IUPAC3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
SMILESCc1cc(F)c(Br)cc1NC(=O)NC1CCC(C(=O)O)C1
InChIInChI=1S/C14H16BrFN2O3/c1-7-4-11(16)10(15)6-12(7)18-14(21)17-9-3-2-8(5-9)13(19)20/h4,6,8-9H,2-3,5H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyLEPIVRRZZRGAGP-UHFFFAOYSA-N
MW359.20 g/mol
LogP3.27
Rot. Bonds3

About 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid

3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid (PubChem CID 107593237) has the molecular formula C14H16BrFN2O3 and a molecular weight of 359.20 g/mol. Its IUPAC name is 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
PubChem CID107593237
Molecular FormulaC14H16BrFN2O3
Molecular Weight359.20 g/mol
Exact Mass358.03
IUPAC Name3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
SMILESCc1cc(F)c(Br)cc1NC(=O)NC1CCC(C(=O)O)C1
InChIInChI=1S/C14H16BrFN2O3/c1-7-4-11(16)10(15)6-12(7)18-14(21)17-9-3-2-8(5-9)13(19)20/h4,6,8-9H,2-3,5H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyLEPIVRRZZRGAGP-UHFFFAOYSA-N
XLogP3.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,3S)-3-[(4-bromo-3-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319809
3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 104780167
3-[(2-bromo-4-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 66031810
4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122092526
3-[(2-bromo-4-chlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 81281055
cis-(1R,3S)-3-[(5-chloro-2-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319305
cis-(1R,3S)-3-[(2-bromophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 114173616
N-(5-bromo-4-fluoro-2-methylphenyl)-2-(2,5-dimethylpyrrolidin-1-yl)propanamide
CID 103280876
3-[(2,4,6-tribromophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 66031213
1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 99831977
3-[(2-fluoro-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63042823
3-[(4-bromo-2-ethylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 81289601

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid (CID 107593237) is 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid is Cc1cc(F)c(Br)cc1NC(=O)NC1CCC(C(=O)O)C1.
What is the InChIKey of 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is LEPIVRRZZRGAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O3/c1-7-4-11(16)10(15)6-12(7)18-14(21)17-9-3-2-8(5-9)13(19)20/h4,6,8-9H,2-3,5H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 359.20 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 107593237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).