(1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C15H26N4O — CID 128741463

IUPAC(1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC(C)(C)c1n[nH]c(CNC2[C@@H]3CCO[C@@H]3C2(C)C)n1
InChIInChI=1S/C15H26N4O/c1-14(2,3)13-17-10(18-19-13)8-16-11-9-6-7-20-12(9)15(11,4)5/h9,11-12,16H,6-8H2,1-5H3,(H,17,18,19)/t9-,11?,12-/m0/s1
InChIKeyMCGPHPPSUPZOAR-VAGKLZBCSA-N
MW278.40 g/mol
LogP2.01
Rot. Bonds3

About (1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

(1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 128741463) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is (1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name(1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID128741463
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name(1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC(C)(C)c1n[nH]c(CNC2[C@@H]3CCO[C@@H]3C2(C)C)n1
InChIInChI=1S/C15H26N4O/c1-14(2,3)13-17-10(18-19-13)8-16-11-9-6-7-20-12(9)15(11,4)5/h9,11-12,16H,6-8H2,1-5H3,(H,17,18,19)/t9-,11?,12-/m0/s1
InChIKeyMCGPHPPSUPZOAR-VAGKLZBCSA-N
XLogP2.01
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of (1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 128741463) is (1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for (1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for (1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CC(C)(C)c1n[nH]c(CNC2[C@@H]3CCO[C@@H]3C2(C)C)n1.
What is the InChIKey of (1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is MCGPHPPSUPZOAR-VAGKLZBCSA-N. The full InChI is InChI=1S/C15H26N4O/c1-14(2,3)13-17-10(18-19-13)8-16-11-9-6-7-20-12(9)15(11,4)5/h9,11-12,16H,6-8H2,1-5H3,(H,17,18,19)/t9-,11?,12-/m0/s1.
What are the key properties of (1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
(1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 278.40 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 128741463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).