(1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane

C12H23NO — CID 176610693

IUPAC(1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane
SMILESC[C@H](OC(C)(C)C)[C@@H]1[C@H]2C[C@H]2CN1C
InChIInChI=1S/C12H23NO/c1-8(14-12(2,3)4)11-10-6-9(10)7-13(11)5/h8-11H,6-7H2,1-5H3/t8-,9-,10-,11+/m0/s1
InChIKeyQSQBKBOFCZGACD-XWLWVQCSSA-N
MW197.32 g/mol
LogP2.14
Rot. Bonds2

About (1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane

(1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 176610693) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane
PubChem CID176610693
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane
SMILESC[C@H](OC(C)(C)C)[C@@H]1[C@H]2C[C@H]2CN1C
InChIInChI=1S/C12H23NO/c1-8(14-12(2,3)4)11-10-6-9(10)7-13(11)5/h8-11H,6-7H2,1-5H3/t8-,9-,10-,11+/m0/s1
InChIKeyQSQBKBOFCZGACD-XWLWVQCSSA-N
XLogP2.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R,5R)-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 68574217
(2S,3S)-1,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine
CID 171423104
3-tert-butyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 58403915
(1S,2R,5R)-2,3-dimethyl-3-azabicyclo[3.1.0]hexane
CID 59917347
(1S,5R)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 167605728
(1S,2S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 164921904
(1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 167586217
(1S,6S)-3-methyl-4-propan-2-yl-3-azabicyclo[4.1.0]heptane
CID 158471466
(1R,2S,5S)-2-(1-methoxyethenyl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 167254812
2-[5-(1,3-dimethylpyrrolidin-2-yl)-1-methylpyrrolidin-2-yl]-3-methyl-3-azabicyclo[3.1.0]hexane
CID 167217826
2-methyl-5-propan-2-yl-2-azabicyclo[2.1.1]hexane
CID 174197326
(1S,2S,5R)-3-methyl-3-azabicyclo[3.1.0]hexane-2-carbonyl iodide
CID 170258058

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane (CID 176610693) is (1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane is C[C@H](OC(C)(C)C)[C@@H]1[C@H]2C[C@H]2CN1C.
What is the InChIKey of (1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is QSQBKBOFCZGACD-XWLWVQCSSA-N. The full InChI is InChI=1S/C12H23NO/c1-8(14-12(2,3)4)11-10-6-9(10)7-13(11)5/h8-11H,6-7H2,1-5H3/t8-,9-,10-,11+/m0/s1.
What are the key properties of (1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane?
(1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 197.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 176610693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).