3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid

C14H15BrINO4 — CID 175517406

IUPAC3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid
SMILESO=C(CBr)CN(C[C@@H]1CCO1)c1cc(C(=O)O)ccc1I
InChIInChI=1S/C14H15BrINO4/c15-6-10(18)7-17(8-11-3-4-21-11)13-5-9(14(19)20)1-2-12(13)16/h1-2,5,11H,3-4,6-8H2,(H,19,20)/t11-/m0/s1
InChIKeyFWARNOPOWMJFMS-NSHDSACASA-N
MW468.09 g/mol
LogP2.55
Rot. Bonds7

About 3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid

3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid (PubChem CID 175517406) has the molecular formula C14H15BrINO4 and a molecular weight of 468.09 g/mol. Its IUPAC name is 3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid.

Molecular Properties

Compound Name3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid
PubChem CID175517406
Molecular FormulaC14H15BrINO4
Molecular Weight468.09 g/mol
Exact Mass466.92
IUPAC Name3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid
SMILESO=C(CBr)CN(C[C@@H]1CCO1)c1cc(C(=O)O)ccc1I
InChIInChI=1S/C14H15BrINO4/c15-6-10(18)7-17(8-11-3-4-21-11)13-5-9(14(19)20)1-2-12(13)16/h1-2,5,11H,3-4,6-8H2,(H,19,20)/t11-/m0/s1
InChIKeyFWARNOPOWMJFMS-NSHDSACASA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.09
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid
CID 175517386
2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
CID 103962419
3-chloro-4-iodobenzoic acid
CID 18953341
3-(bromomethyl)-4-[[(2S)-oxetan-2-yl]methyl]-1,4-benzoxazine-6-carboxylic acid
CID 175517549
4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid
CID 61434621
3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
CID 122560301
5-amino-6-[ethyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxylic acid
CID 81438909
1-(oxetan-2-ylmethyl)indazole-5-carboxylic acid
CID 155191752
3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 79186943
3-chloro-4-iodo-N-(2-methyloxolan-3-yl)benzamide
CID 103872396
4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid
CID 119182310
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid?
The IUPAC name of 3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid (CID 175517406) is 3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid.
What is the SMILES notation for 3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid?
The canonical SMILES for 3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid is O=C(CBr)CN(C[C@@H]1CCO1)c1cc(C(=O)O)ccc1I.
What is the InChIKey of 3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid?
The InChIKey is FWARNOPOWMJFMS-NSHDSACASA-N. The full InChI is InChI=1S/C14H15BrINO4/c15-6-10(18)7-17(8-11-3-4-21-11)13-5-9(14(19)20)1-2-12(13)16/h1-2,5,11H,3-4,6-8H2,(H,19,20)/t11-/m0/s1.
What are the key properties of 3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid?
3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid has a molecular weight of 468.09 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-oxopropyl)-[[(2S)-oxetan-2-yl]methyl]amino]-4-iodobenzoic acid is sourced from PubChem (CID 175517406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).