3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid

C13H14BrFN2O3 — CID 104780167

IUPAC3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1ccc(F)c(Br)c1)NC1CCC(C(=O)O)C1
InChIInChI=1S/C13H14BrFN2O3/c14-10-6-9(3-4-11(10)15)17-13(20)16-8-2-1-7(5-8)12(18)19/h3-4,6-8H,1-2,5H2,(H,18,19)(H2,16,17,20)
InChIKeyOSYIINJQSKQFDG-UHFFFAOYSA-N
MW345.17 g/mol
LogP2.96
Rot. Bonds3

About 3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid

3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid (PubChem CID 104780167) has the molecular formula C13H14BrFN2O3 and a molecular weight of 345.17 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
PubChem CID104780167
Molecular FormulaC13H14BrFN2O3
Molecular Weight345.17 g/mol
Exact Mass344.02
IUPAC Name3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1ccc(F)c(Br)c1)NC1CCC(C(=O)O)C1
InChIInChI=1S/C13H14BrFN2O3/c14-10-6-9(3-4-11(10)15)17-13(20)16-8-2-1-7(5-8)12(18)19/h3-4,6-8H,1-2,5H2,(H,18,19)(H2,16,17,20)
InChIKeyOSYIINJQSKQFDG-UHFFFAOYSA-N
XLogP2.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 52.96
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
cis-(1R,3S)-3-[(3,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106324149
cis-(1R,3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319304
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 107593237
4-[(3-cyclopropyl-4-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122092618
3-[(2-bromo-4-chlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 81281055
3-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66030616
cis-(1R,3S)-3-[(5-chloro-2-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319305
cis-(1R,3S)-3-(phenylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106321479
3-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 107368735
cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320322
3-[(2,4,6-tribromophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 66031213

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid (CID 104780167) is 3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid is O=C(Nc1ccc(F)c(Br)c1)NC1CCC(C(=O)O)C1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is OSYIINJQSKQFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O3/c14-10-6-9(3-4-11(10)15)17-13(20)16-8-2-1-7(5-8)12(18)19/h3-4,6-8H,1-2,5H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 345.17 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 104780167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).