(1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane

C14H15N — CID 176599673

IUPAC(1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane
SMILESC#C[C@@]12C[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C14H15N/c1-2-14-8-13(14)10-15(11-14)9-12-6-4-3-5-7-12/h1,3-7,13H,8-11H2/t13-,14+/m1/s1
InChIKeyAAXYLIBSRWMLDO-KGLIPLIRSA-N
MW197.28 g/mol
LogP2.14
Rot. Bonds2

About (1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane

(1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane (PubChem CID 176599673) has the molecular formula C14H15N and a molecular weight of 197.28 g/mol. Its IUPAC name is (1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane
PubChem CID176599673
Molecular FormulaC14H15N
Molecular Weight197.28 g/mol
Exact Mass197.12
IUPAC Name(1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane
SMILESC#C[C@@]12C[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C14H15N/c1-2-14-8-13(14)10-15(11-14)9-12-6-4-3-5-7-12/h1,3-7,13H,8-11H2/t13-,14+/m1/s1
InChIKeyAAXYLIBSRWMLDO-KGLIPLIRSA-N
XLogP2.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonitrile
CID 19960963
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
CID 176801204
[(1R,5R)-3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl]methanamine
CID 129498513
(3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl)methanamine
CID 121205300
(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 125461885
(3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol
CID 142563549
5-benzyl-5-azaspiro[2.4]heptan-7-ol
CID 58452923
3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-amine
CID 70655281
3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane]
CID 140589678
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
3-benzyl-6-phenyl-3-azabicyclo[3.1.1]heptan-6-ol
CID 47003608

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane (CID 176599673) is (1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane is C#C[C@@]12C[C@@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is AAXYLIBSRWMLDO-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H15N/c1-2-14-8-13(14)10-15(11-14)9-12-6-4-3-5-7-12/h1,3-7,13H,8-11H2/t13-,14+/m1/s1.
What are the key properties of (1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane?
(1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 197.28 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 176599673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).