4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid

C11H12INO3 — CID 175517386

IUPAC4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(I)c(NC[C@@H]2CCO2)c1
InChIInChI=1S/C11H12INO3/c12-9-2-1-7(11(14)15)5-10(9)13-6-8-3-4-16-8/h1-2,5,8,13H,3-4,6H2,(H,14,15)/t8-/m0/s1
InChIKeyNAUHNUVLCRNTJQ-QMMMGPOBSA-N
MW333.13 g/mol
LogP2.19
Rot. Bonds4

About 4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid

4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid (PubChem CID 175517386) has the molecular formula C11H12INO3 and a molecular weight of 333.13 g/mol. Its IUPAC name is 4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid
PubChem CID175517386
Molecular FormulaC11H12INO3
Molecular Weight333.13 g/mol
Exact Mass332.99
IUPAC Name4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(I)c(NC[C@@H]2CCO2)c1
InChIInChI=1S/C11H12INO3/c12-9-2-1-7(11(14)15)5-10(9)13-6-8-3-4-16-8/h1-2,5,8,13H,3-4,6H2,(H,14,15)/t8-/m0/s1
InChIKeyNAUHNUVLCRNTJQ-QMMMGPOBSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]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-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid
CID 82836476
4-amino-N-hydroxy-3-[[(2S)-oxetan-2-yl]methylamino]benzamide
CID 178171731
3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99978317
tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 155090490
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid
CID 175517406
5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
CID 63673824
[3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 133164871

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid?
The IUPAC name of 4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid (CID 175517386) is 4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid.
What is the SMILES notation for 4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid?
The canonical SMILES for 4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid is O=C(O)c1ccc(I)c(NC[C@@H]2CCO2)c1.
What is the InChIKey of 4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid?
The InChIKey is NAUHNUVLCRNTJQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12INO3/c12-9-2-1-7(11(14)15)5-10(9)13-6-8-3-4-16-8/h1-2,5,8,13H,3-4,6H2,(H,14,15)/t8-/m0/s1.
What are the key properties of 4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid?
4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid has a molecular weight of 333.13 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid is sourced from PubChem (CID 175517386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).