3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid

C12H12BrNO4 — CID 104855724

IUPAC3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H]2CCCO2)c(Br)c1
InChIInChI=1S/C12H12BrNO4/c13-8-6-7(12(16)17)3-4-9(8)14-11(15)10-2-1-5-18-10/h3-4,6,10H,1-2,5H2,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyABJFJKDXRDREIP-SNVBAGLBSA-N
MW314.13 g/mol
LogP2.26
Rot. Bonds3

About 3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid

3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid (PubChem CID 104855724) has the molecular formula C12H12BrNO4 and a molecular weight of 314.13 g/mol. Its IUPAC name is 3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
PubChem CID104855724
Molecular FormulaC12H12BrNO4
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H]2CCCO2)c(Br)c1
InChIInChI=1S/C12H12BrNO4/c13-8-6-7(12(16)17)3-4-9(8)14-11(15)10-2-1-5-18-10/h3-4,6,10H,1-2,5H2,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyABJFJKDXRDREIP-SNVBAGLBSA-N
XLogP2.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic 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

3-methyl-4-(oxolane-2-carbonylamino)benzoic acid
CID 16774236
4-fluoro-3-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855570
N-(2-bromo-4-cyanophenyl)oxolane-2-carboxamide
CID 113231348
3-bromo-4-(cyclooctanecarbonylamino)benzoic acid
CID 65019429
N-(2-bromophenyl)oxane-2-carboxamide
CID 62214619
N-(2-bromo-5-chlorophenyl)oxolane-2-carboxamide
CID 81272173
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
N-(2-amino-4-bromophenyl)oxane-2-carboxamide
CID 62213310
2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid
CID 104855806
5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 893641
N-(2-acetyl-4-bromophenyl)oxolane-2-carboxamide
CID 75503576

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid (CID 104855724) is 3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H]2CCCO2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid?
The InChIKey is ABJFJKDXRDREIP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12BrNO4/c13-8-6-7(12(16)17)3-4-9(8)14-11(15)10-2-1-5-18-10/h3-4,6,10H,1-2,5H2,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of 3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid?
3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid has a molecular weight of 314.13 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 104855724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).