1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid

C13H13BrF2N2O3 — CID 102854347

IUPAC1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1cc(Br)c(F)cc1F)NC1(C(=O)O)CCCC1
InChIInChI=1S/C13H13BrF2N2O3/c14-7-5-10(9(16)6-8(7)15)17-12(21)18-13(11(19)20)3-1-2-4-13/h5-6H,1-4H2,(H,19,20)(H2,17,18,21)
InChIKeyCDSSYERHNANHPN-UHFFFAOYSA-N
MW363.16 g/mol
LogP3.25
Rot. Bonds3

About 1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid

1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid (PubChem CID 102854347) has the molecular formula C13H13BrF2N2O3 and a molecular weight of 363.16 g/mol. Its IUPAC name is 1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
PubChem CID102854347
Molecular FormulaC13H13BrF2N2O3
Molecular Weight363.16 g/mol
Exact Mass362.01
IUPAC Name1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1cc(Br)c(F)cc1F)NC1(C(=O)O)CCCC1
InChIInChI=1S/C13H13BrF2N2O3/c14-7-5-10(9(16)6-8(7)15)17-12(21)18-13(11(19)20)3-1-2-4-13/h5-6H,1-4H2,(H,19,20)(H2,17,18,21)
InChIKeyCDSSYERHNANHPN-UHFFFAOYSA-N
XLogP3.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(5-bromo-2-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61202086
1-[(5-chloro-2-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61199392
1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107629068
1-[(2-bromo-5-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 81280606
1-[(2,3,4-trifluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61182116
1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 113364175
1-[(2,3-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61208643
1-[(3-bromo-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 107627199
1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 103416292
1-[(4-fluoro-3-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 62813931
2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid
CID 102854660
1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61468561

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid (CID 102854347) is 1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid is O=C(Nc1cc(Br)c(F)cc1F)NC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is CDSSYERHNANHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O3/c14-7-5-10(9(16)6-8(7)15)17-12(21)18-13(11(19)20)3-1-2-4-13/h5-6H,1-4H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 363.16 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 102854347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).