(2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid

C13H14N4O3 — CID 66263146

IUPAC(2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H14N4O3/c18-12(17-6-2-1-3-11(17)13(19)20)8-4-5-9-10(7-8)15-16-14-9/h4-5,7,11H,1-3,6H2,(H,19,20)(H,14,15,16)/t11-/m0/s1
InChIKeySOFFXELOQLFBFX-NSHDSACASA-N
MW274.28 g/mol
LogP1.04
Rot. Bonds2

About (2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid

(2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid (PubChem CID 66263146) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is (2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid
PubChem CID66263146
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name(2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H14N4O3/c18-12(17-6-2-1-3-11(17)13(19)20)8-4-5-9-10(7-8)15-16-14-9/h4-5,7,11H,1-3,6H2,(H,19,20)(H,14,15,16)/t11-/m0/s1
InChIKeySOFFXELOQLFBFX-NSHDSACASA-N
XLogP1.04
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
CID 24658228
1-(2H-benzotriazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119135739
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
2H-benzotriazol-5-yl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24658259
(2R)-1-(4-bromo-3-hydroxybenzoyl)piperidine-2-carboxylic acid
CID 114103310
2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 102557213
1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-2-carboxylic acid
CID 122107177
(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 81472429
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
(2R)-1-[3-(dimethylamino)benzoyl]piperidine-2-carboxylic acid
CID 79034431
1-[3-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid
CID 43079381

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid (CID 66263146) is (2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of (2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is SOFFXELOQLFBFX-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N4O3/c18-12(17-6-2-1-3-11(17)13(19)20)8-4-5-9-10(7-8)15-16-14-9/h4-5,7,11H,1-3,6H2,(H,19,20)(H,14,15,16)/t11-/m0/s1.
What are the key properties of (2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid?
(2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 66263146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).