1-[1-(3-bromophenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid

C14H17BrN2O3 — CID 81162890

IUPAC1-[1-(3-bromophenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid
SMILESCC(NC(=O)NC1(C(=O)O)CCC1)c1cccc(Br)c1
InChIInChI=1S/C14H17BrN2O3/c1-9(10-4-2-5-11(15)8-10)16-13(20)17-14(12(18)19)6-3-7-14/h2,4-5,8-9H,3,6-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLTVKXZOATFAZCF-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.82
Rot. Bonds4

About 1-[1-(3-bromophenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid

1-[1-(3-bromophenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid (PubChem CID 81162890) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid
PubChem CID81162890
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-[1-(3-bromophenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid
SMILESCC(NC(=O)NC1(C(=O)O)CCC1)c1cccc(Br)c1
InChIInChI=1S/C14H17BrN2O3/c1-9(10-4-2-5-11(15)8-10)16-13(20)17-14(12(18)19)6-3-7-14/h2,4-5,8-9H,3,6-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLTVKXZOATFAZCF-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[1-(3-bromophenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-phenylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 61186922
N-[1-(3-bromophenyl)ethyl]-1-methylcyclopentane-1-carboxamide
CID 112726205
1-(aminomethyl)-N-[1-(3-bromophenyl)ethyl]cyclobutane-1-carboxamide
CID 113311577
1-[1-(2-methylphenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81163308
1-(1-phenylpropylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81162628
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
CID 54967412
1-(aminomethyl)-N-[(1R)-1-(3-bromophenyl)ethyl]cyclopropane-1-carboxamide
CID 115453559
1-[(3-propan-2-ylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61196688
2-(1-aminocyclopentyl)-N-[1-(3-bromophenyl)ethyl]acetamide
CID 64685994
1-(aminomethyl)-N-[1-(3-bromophenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119716410
1-(aminomethyl)-N-[(1R)-1-(3-bromophenyl)ethyl]cycloheptane-1-carboxamide
CID 115444286

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[1-(3-bromophenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid (CID 81162890) is 1-[1-(3-bromophenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[1-(3-bromophenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[1-(3-bromophenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid is CC(NC(=O)NC1(C(=O)O)CCC1)c1cccc(Br)c1.
What is the InChIKey of 1-[1-(3-bromophenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid?
The InChIKey is LTVKXZOATFAZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9(10-4-2-5-11(15)8-10)16-13(20)17-14(12(18)19)6-3-7-14/h2,4-5,8-9H,3,6-7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[1-(3-bromophenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid?
1-[1-(3-bromophenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)ethylcarbamoylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81162890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).