1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid

C14H16BrNO3 — CID 120530997

IUPAC1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(Br)ccc1CC(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C14H16BrNO3/c1-9-7-11(15)4-3-10(9)8-12(17)16-14(13(18)19)5-2-6-14/h3-4,7H,2,5-6,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyKOZCZXQIRPIPTA-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.42
Rot. Bonds4

About 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid

1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 120530997) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
PubChem CID120530997
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(Br)ccc1CC(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C14H16BrNO3/c1-9-7-11(15)4-3-10(9)8-12(17)16-14(13(18)19)5-2-6-14/h3-4,7H,2,5-6,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyKOZCZXQIRPIPTA-UHFFFAOYSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[2-(2,4-dibromophenoxy)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158229
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120530919
2-(4-bromo-2-methylphenyl)acetohydrazide
CID 166828738
2-(4-bromo-2-methylphenyl)-N-cyclopropylacetamide
CID 166638837
1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699286
1-[[2-(4-methylphenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 43341572
1-[[2-(4-bromophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid
CID 43239141
methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate
CID 54486368
2-(4-bromo-2-methylphenyl)-N-(2-hydroxyethyl)acetamide
CID 110004740
1-[[2-(4-ethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 119176767
1-[[2-(3-hydroxyphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81163856
1-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120666403

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid (CID 120530997) is 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid is Cc1cc(Br)ccc1CC(=O)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is KOZCZXQIRPIPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9-7-11(15)4-3-10(9)8-12(17)16-14(13(18)19)5-2-6-14/h3-4,7H,2,5-6,8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid?
1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 326.19 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120530997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).