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

C20H30N2 — CID 167605728

IUPAC(1S,5R)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESC#CN1C[C@@H]2C[C@@H]2C1C(C)C.C#CN1C[C@@H]2C[C@@H]2C1C(C)C
InChIInChI=1S/2C10H15N/c2*1-4-11-6-8-5-9(8)10(11)7(2)3/h2*1,7-10H,5-6H2,2-3H3/t2*8-,9-,10?/m00/s1
InChIKeyKIVLBEXVQOOOOH-AOLIAEROSA-N
MW298.47 g/mol
LogP3.11
Rot. Bonds2

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

(1S,5R)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane (PubChem CID 167605728) has the molecular formula C20H30N2 and a molecular weight of 298.47 g/mol. Its IUPAC name is (1S,5R)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
PubChem CID167605728
Molecular FormulaC20H30N2
Molecular Weight298.47 g/mol
Exact Mass298.24
IUPAC Name(1S,5R)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESC#CN1C[C@@H]2C[C@@H]2C1C(C)C.C#CN1C[C@@H]2C[C@@H]2C1C(C)C
InChIInChI=1S/2C10H15N/c2*1-4-11-6-8-5-9(8)10(11)7(2)3/h2*1,7-10H,5-6H2,2-3H3/t2*8-,9-,10?/m00/s1
InChIKeyKIVLBEXVQOOOOH-AOLIAEROSA-N
XLogP3.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 167586217
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 (1S,5R)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane (CID 167605728) is (1S,5R)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane is C#CN1C[C@@H]2C[C@@H]2C1C(C)C.C#CN1C[C@@H]2C[C@@H]2C1C(C)C.
What is the InChIKey of (1S,5R)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The InChIKey is KIVLBEXVQOOOOH-AOLIAEROSA-N. The full InChI is InChI=1S/2C10H15N/c2*1-4-11-6-8-5-9(8)10(11)7(2)3/h2*1,7-10H,5-6H2,2-3H3/t2*8-,9-,10?/m00/s1.
What are the key properties of (1S,5R)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane?
(1S,5R)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane has a molecular weight of 298.47 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 167605728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).