2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid

C12H13BrN2O3 — CID 107275436

IUPAC2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid
SMILESNC(=O)c1ccc(NC(C(=O)O)C2CC2)cc1Br
InChIInChI=1S/C12H13BrN2O3/c13-9-5-7(3-4-8(9)11(14)16)15-10(12(17)18)6-1-2-6/h3-6,10,15H,1-2H2,(H2,14,16)(H,17,18)
InChIKeyMJDYGPSUBWJCCL-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.82
Rot. Bonds5

About 2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid

2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid (PubChem CID 107275436) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid
PubChem CID107275436
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid
SMILESNC(=O)c1ccc(NC(C(=O)O)C2CC2)cc1Br
InChIInChI=1S/C12H13BrN2O3/c13-9-5-7(3-4-8(9)11(14)16)15-10(12(17)18)6-1-2-6/h3-6,10,15H,1-2H2,(H2,14,16)(H,17,18)
InChIKeyMJDYGPSUBWJCCL-UHFFFAOYSA-N
XLogP1.82
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
CID 107275650
2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid
CID 107275406
2-(4-chloroanilino)-2-cyclopropylacetic acid
CID 61310557
2-cyclopropyl-2-(2,6-dibromoanilino)acetic acid
CID 107601020
4-(3-bromo-4-carbamoylanilino)benzoic acid
CID 107275335
2-cyclopropyl-2-(3-iodoanilino)acetic acid
CID 103236721
4-(3-bromo-4-carbamoylanilino)-2-chlorobenzoic acid
CID 107275398
2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide
CID 107280649
2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid
CID 103252360
2-cyclopropyl-2-(3,5-dichloroanilino)acetic acid
CID 103233225
2-(2-bromo-4-chloroanilino)-2-cyclopropylacetic acid
CID 103259308
4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
CID 107275586

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid?
The IUPAC name of 2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid (CID 107275436) is 2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid.
What is the SMILES notation for 2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid?
The canonical SMILES for 2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid is NC(=O)c1ccc(NC(C(=O)O)C2CC2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid?
The InChIKey is MJDYGPSUBWJCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-9-5-7(3-4-8(9)11(14)16)15-10(12(17)18)6-1-2-6/h3-6,10,15H,1-2H2,(H2,14,16)(H,17,18).
What are the key properties of 2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid?
2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid has a molecular weight of 313.15 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid is sourced from PubChem (CID 107275436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).