(1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C13H13N5O3 — CID 90435522

IUPAC(1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(NC1[C@H]2CN(C(=O)O)C[C@@H]12)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H13N5O3/c19-12(6-1-2-9-10(3-6)16-17-15-9)14-11-7-4-18(13(20)21)5-8(7)11/h1-3,7-8,11H,4-5H2,(H,14,19)(H,20,21)(H,15,16,17)/t7-,8+,11?
InChIKeyPSYWTMCAJHDHSH-OQJHAAMPSA-N
MW287.28 g/mol
LogP0.30
Rot. Bonds2

About (1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 90435522) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is (1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID90435522
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name(1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(NC1[C@H]2CN(C(=O)O)C[C@@H]12)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H13N5O3/c19-12(6-1-2-9-10(3-6)16-17-15-9)14-11-7-4-18(13(20)21)5-8(7)11/h1-3,7-8,11H,4-5H2,(H,14,19)(H,20,21)(H,15,16,17)/t7-,8+,11?
InChIKeyPSYWTMCAJHDHSH-OQJHAAMPSA-N
XLogP0.30
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 90435522) is (1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is O=C(NC1[C@H]2CN(C(=O)O)C[C@@H]12)c1ccc2n[nH]nc2c1.
What is the InChIKey of (1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is PSYWTMCAJHDHSH-OQJHAAMPSA-N. The full InChI is InChI=1S/C13H13N5O3/c19-12(6-1-2-9-10(3-6)16-17-15-9)14-11-7-4-18(13(20)21)5-8(7)11/h1-3,7-8,11H,4-5H2,(H,14,19)(H,20,21)(H,15,16,17)/t7-,8+,11?.
What are the key properties of (1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 90435522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).