(3R)-1-(benzotriazole-1-carboximidoyl)pyrrolidin-3-ol

C11H13N5O — CID 67394868

IUPAC(3R)-1-(benzotriazole-1-carboximidoyl)pyrrolidin-3-ol
SMILES[H]/N=C(\N1CC[C@@H](O)C1)n1nnc2ccccc21
InChIInChI=1S/C11H13N5O/c12-11(15-6-5-8(17)7-15)16-10-4-2-1-3-9(10)13-14-16/h1-4,8,12,17H,5-7H2/b12-11+/t8-/m1/s1
InChIKeyBLYGEQDNRBCGDW-MDBUJETNSA-N
MW231.26 g/mol
LogP0.28
Rot. Bonds

About (3R)-1-(benzotriazole-1-carboximidoyl)pyrrolidin-3-ol

(3R)-1-(benzotriazole-1-carboximidoyl)pyrrolidin-3-ol (PubChem CID 67394868) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is (3R)-1-(benzotriazole-1-carboximidoyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(benzotriazole-1-carboximidoyl)pyrrolidin-3-ol
PubChem CID67394868
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name(3R)-1-(benzotriazole-1-carboximidoyl)pyrrolidin-3-ol
SMILES[H]/N=C(\N1CC[C@@H](O)C1)n1nnc2ccccc21
InChIInChI=1S/C11H13N5O/c12-11(15-6-5-8(17)7-15)16-10-4-2-1-3-9(10)13-14-16/h1-4,8,12,17H,5-7H2/b12-11+/t8-/m1/s1
InChIKeyBLYGEQDNRBCGDW-MDBUJETNSA-N
XLogP0.28
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(benzotriazole-1-carboximidoyl)pyrrolidin-3-ol?
The IUPAC name of (3R)-1-(benzotriazole-1-carboximidoyl)pyrrolidin-3-ol (CID 67394868) is (3R)-1-(benzotriazole-1-carboximidoyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-(benzotriazole-1-carboximidoyl)pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-(benzotriazole-1-carboximidoyl)pyrrolidin-3-ol is [H]/N=C(\N1CC[C@@H](O)C1)n1nnc2ccccc21.
What is the InChIKey of (3R)-1-(benzotriazole-1-carboximidoyl)pyrrolidin-3-ol?
The InChIKey is BLYGEQDNRBCGDW-MDBUJETNSA-N. The full InChI is InChI=1S/C11H13N5O/c12-11(15-6-5-8(17)7-15)16-10-4-2-1-3-9(10)13-14-16/h1-4,8,12,17H,5-7H2/b12-11+/t8-/m1/s1.
What are the key properties of (3R)-1-(benzotriazole-1-carboximidoyl)pyrrolidin-3-ol?
(3R)-1-(benzotriazole-1-carboximidoyl)pyrrolidin-3-ol has a molecular weight of 231.26 g/mol, XLogP of 0.28, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(benzotriazole-1-carboximidoyl)pyrrolidin-3-ol is sourced from PubChem (CID 67394868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).