(1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane

C10H15N — CID 167586217

IUPAC(1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESC#CN1C[C@H]2C[C@H]2C1C(C)C
InChIInChI=1S/C10H15N/c1-4-11-6-8-5-9(8)10(11)7(2)3/h1,7-10H,5-6H2,2-3H3/t8-,9-,10?/m1/s1
InChIKeyNEYGOQVJJFZAEJ-MGRQHWMJSA-N
MW149.24 g/mol
LogP1.55
Rot. Bonds1

About (1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane

(1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane (PubChem CID 167586217) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is (1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
PubChem CID167586217
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name(1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESC#CN1C[C@H]2C[C@H]2C1C(C)C
InChIInChI=1S/C10H15N/c1-4-11-6-8-5-9(8)10(11)7(2)3/h1,7-10H,5-6H2,2-3H3/t8-,9-,10?/m1/s1
InChIKeyNEYGOQVJJFZAEJ-MGRQHWMJSA-N
XLogP1.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 51.55
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

(1S,5R)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 167605728
3-ethynyl-2-propan-2-yl-3-azabicyclo[3.2.0]heptane
CID 167620185
(1S,2R,5R)-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 68574217
(3R)-1-ethynyl-3-methyl-2-propan-2-ylazetidine
CID 167693917
1-ethynyl-2-propan-2-ylazetidin-3-ol
CID 167684553
3-tert-butyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 58403915
1-ethynyl-4-methyl-2-propan-2-ylpyrrolidine
CID 167643568
(2R)-1-ethynyl-4-methyl-2-propan-2-ylpiperazine
CID 167652259
(1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane
CID 176610693
1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine
CID 167692130
4,5-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]decan-8-ol
CID 167425034
(1S,2R,5R)-2-ethyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 126658236

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane (CID 167586217) is (1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane is C#CN1C[C@H]2C[C@H]2C1C(C)C.
What is the InChIKey of (1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The InChIKey is NEYGOQVJJFZAEJ-MGRQHWMJSA-N. The full InChI is InChI=1S/C10H15N/c1-4-11-6-8-5-9(8)10(11)7(2)3/h1,7-10H,5-6H2,2-3H3/t8-,9-,10?/m1/s1.
What are the key properties of (1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane?
(1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane has a molecular weight of 149.24 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 167586217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).