(3R,4R)-4-azido-1-benzylpyrrolidin-3-ol

C11H14N4O — CID 14612533

IUPAC(3R,4R)-4-azido-1-benzylpyrrolidin-3-ol
SMILES[N-]=[N+]=N[C@@H]1CN(Cc2ccccc2)C[C@H]1O
InChIInChI=1S/C11H14N4O/c12-14-13-10-7-15(8-11(10)16)6-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2/t10-,11-/m1/s1
InChIKeyLTLHAGYPLWAFQN-GHMZBOCLSA-N
MW218.26 g/mol
LogP1.54
Rot. Bonds3

About (3R,4R)-4-azido-1-benzylpyrrolidin-3-ol

(3R,4R)-4-azido-1-benzylpyrrolidin-3-ol (PubChem CID 14612533) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is (3R,4R)-4-azido-1-benzylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-azido-1-benzylpyrrolidin-3-ol
PubChem CID14612533
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name(3R,4R)-4-azido-1-benzylpyrrolidin-3-ol
SMILES[N-]=[N+]=N[C@@H]1CN(Cc2ccccc2)C[C@H]1O
InChIInChI=1S/C11H14N4O/c12-14-13-10-7-15(8-11(10)16)6-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2/t10-,11-/m1/s1
InChIKeyLTLHAGYPLWAFQN-GHMZBOCLSA-N
XLogP1.54
TPSA72.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-azido-1-benzylpyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-azido-1-benzylpyrrolidin-3-ol (CID 14612533) is (3R,4R)-4-azido-1-benzylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-azido-1-benzylpyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-azido-1-benzylpyrrolidin-3-ol is [N-]=[N+]=N[C@@H]1CN(Cc2ccccc2)C[C@H]1O.
What is the InChIKey of (3R,4R)-4-azido-1-benzylpyrrolidin-3-ol?
The InChIKey is LTLHAGYPLWAFQN-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H14N4O/c12-14-13-10-7-15(8-11(10)16)6-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2/t10-,11-/m1/s1.
What are the key properties of (3R,4R)-4-azido-1-benzylpyrrolidin-3-ol?
(3R,4R)-4-azido-1-benzylpyrrolidin-3-ol has a molecular weight of 218.26 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-azido-1-benzylpyrrolidin-3-ol is sourced from PubChem (CID 14612533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).