3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid

C14H17BrN2O3 — CID 66033001

IUPAC3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(NCc1ccc(Br)cc1)NC1CCC(C(=O)O)C1
InChIInChI=1S/C14H17BrN2O3/c15-11-4-1-9(2-5-11)8-16-14(20)17-12-6-3-10(7-12)13(18)19/h1-2,4-5,10,12H,3,6-8H2,(H,18,19)(H2,16,17,20)
InChIKeyZHOSIBAVJVIHDD-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.50
Rot. Bonds4

About 3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid

3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid (PubChem CID 66033001) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
PubChem CID66033001
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(NCc1ccc(Br)cc1)NC1CCC(C(=O)O)C1
InChIInChI=1S/C14H17BrN2O3/c15-11-4-1-9(2-5-11)8-16-14(20)17-12-6-3-10(7-12)13(18)19/h1-2,4-5,10,12H,3,6-8H2,(H,18,19)(H2,16,17,20)
InChIKeyZHOSIBAVJVIHDD-UHFFFAOYSA-N
XLogP2.50
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,3S)-3-[(4-methoxyphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106324061
3-[(4-bromophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103549862
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
cis-(1R,3S)-3-(furan-3-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106320151
cis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106319772
cis-(1R,3S)-3-(pyridin-3-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106324252
cis-(1R,3S)-3-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319397
cis-(1S,3R)-3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676671
4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66240540
cis-(1R,3S)-3-[[4-(acetamidomethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120677359
4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122001618
3-(1,2-oxazol-3-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 81178610

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid (CID 66033001) is 3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid is O=C(NCc1ccc(Br)cc1)NC1CCC(C(=O)O)C1.
What is the InChIKey of 3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is ZHOSIBAVJVIHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-11-4-1-9(2-5-11)8-16-14(20)17-12-6-3-10(7-12)13(18)19/h1-2,4-5,10,12H,3,6-8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid?
3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66033001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).