5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid

C13H15BrN2O3 — CID 81141287

IUPAC5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NC(=O)[C@H]1CCCNC1
InChIInChI=1S/C13H15BrN2O3/c14-9-3-4-11(10(6-9)13(18)19)16-12(17)8-2-1-5-15-7-8/h3-4,6,8,15H,1-2,5,7H2,(H,16,17)(H,18,19)/t8-/m0/s1
InChIKeyDTPPZPGVMCJKGD-QMMMGPOBSA-N
MW327.18 g/mol
LogP2.09
Rot. Bonds3

About 5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid

5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid (PubChem CID 81141287) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid
PubChem CID81141287
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NC(=O)[C@H]1CCCNC1
InChIInChI=1S/C13H15BrN2O3/c14-9-3-4-11(10(6-9)13(18)19)16-12(17)8-2-1-5-15-7-8/h3-4,6,8,15H,1-2,5,7H2,(H,16,17)(H,18,19)/t8-/m0/s1
InChIKeyDTPPZPGVMCJKGD-QMMMGPOBSA-N
XLogP2.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
5-bromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405295
N-(4-bromo-2-chlorophenyl)piperidine-3-carboxamide
CID 43347399
(3R)-N-(2,5-dibromophenyl)piperidine-3-carboxamide
CID 81124356
(3S)-N-(5-bromo-2-hydroxyphenyl)piperidine-3-carboxamide
CID 81135195
(3R)-N-(4-bromo-2-nitrophenyl)piperidine-3-carboxamide
CID 81124120
(3S)-N-(5-bromo-2-methoxyphenyl)piperidine-3-carboxamide
CID 81140921
2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid
CID 63046627
5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
CID 83191690
N-(2-bromo-4-chlorophenyl)piperidine-3-carboxamide
CID 81263705
N-(4-bromo-2-fluorophenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119673458
2-methyl-5-(piperidine-3-carbonylamino)benzoic acid
CID 63653513

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid (CID 81141287) is 5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid is O=C(O)c1cc(Br)ccc1NC(=O)[C@H]1CCCNC1.
What is the InChIKey of 5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid?
The InChIKey is DTPPZPGVMCJKGD-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-9-3-4-11(10(6-9)13(18)19)16-12(17)8-2-1-5-15-7-8/h3-4,6,8,15H,1-2,5,7H2,(H,16,17)(H,18,19)/t8-/m0/s1.
What are the key properties of 5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid?
5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid has a molecular weight of 327.18 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 81141287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).