(2R)-1-azido-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol

C13H24N4O — CID 90934811

IUPAC(2R)-1-azido-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C[C@@H](O)CN=[N+]=[N-])C1
InChIInChI=1S/C13H24N4O/c1-12(2)4-10-5-13(3,8-12)9-17(10)7-11(18)6-15-16-14/h10-11,18H,4-9H2,1-3H3/t10-,11+,13-/m1/s1
InChIKeyCQASXPQTVMQRHY-NTZNESFSSA-N
MW252.36 g/mol
LogP2.56
Rot. Bonds4

About (2R)-1-azido-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol

(2R)-1-azido-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol (PubChem CID 90934811) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is (2R)-1-azido-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-azido-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol
PubChem CID90934811
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name(2R)-1-azido-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C[C@@H](O)CN=[N+]=[N-])C1
InChIInChI=1S/C13H24N4O/c1-12(2)4-10-5-13(3,8-12)9-17(10)7-11(18)6-15-16-14/h10-11,18H,4-9H2,1-3H3/t10-,11+,13-/m1/s1
InChIKeyCQASXPQTVMQRHY-NTZNESFSSA-N
XLogP2.56
TPSA72.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.56
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 (2R)-1-azido-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol?
The IUPAC name of (2R)-1-azido-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol (CID 90934811) is (2R)-1-azido-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-azido-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol?
The canonical SMILES for (2R)-1-azido-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol is CC1(C)C[C@@H]2C[C@@](C)(CN2C[C@@H](O)CN=[N+]=[N-])C1.
What is the InChIKey of (2R)-1-azido-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol?
The InChIKey is CQASXPQTVMQRHY-NTZNESFSSA-N. The full InChI is InChI=1S/C13H24N4O/c1-12(2)4-10-5-13(3,8-12)9-17(10)7-11(18)6-15-16-14/h10-11,18H,4-9H2,1-3H3/t10-,11+,13-/m1/s1.
What are the key properties of (2R)-1-azido-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol?
(2R)-1-azido-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol has a molecular weight of 252.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-azido-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol is sourced from PubChem (CID 90934811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).