(1S,6S)-6-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one

C9H15NO — CID 102114501

IUPAC(1S,6S)-6-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one
SMILESCC(C)[C@]12CCNC(=O)[C@H]1C2
InChIInChI=1S/C9H15NO/c1-6(2)9-3-4-10-8(11)7(9)5-9/h6-7H,3-5H2,1-2H3,(H,10,11)/t7-,9-/m1/s1
InChIKeyALJPHEHWBNGUAC-VXNVDRBHSA-N
MW153.22 g/mol
LogP1.17
Rot. Bonds1

About (1S,6S)-6-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one

(1S,6S)-6-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one (PubChem CID 102114501) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (1S,6S)-6-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,6S)-6-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one
PubChem CID102114501
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(1S,6S)-6-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one
SMILESCC(C)[C@]12CCNC(=O)[C@H]1C2
InChIInChI=1S/C9H15NO/c1-6(2)9-3-4-10-8(11)7(9)5-9/h6-7H,3-5H2,1-2H3,(H,10,11)/t7-,9-/m1/s1
InChIKeyALJPHEHWBNGUAC-VXNVDRBHSA-N
XLogP1.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one
CID 158680886
1-propan-2-ylbicyclo[1.1.0]butane
CID 21022524
(3S)-3-(hydroxymethyl)-3-propan-2-ylpyrrolidin-2-one
CID 125426069
3-(1-hydroxyethyl)pyrrolidin-2-one
CID 559138
(1S,5S)-1-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-one
CID 55299406
(4S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
CID 59390116
(1S,4R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
CID 57468135
1-methyl-8-propan-2-yltricyclo[4.4.0.02,8]dec-4-en-3-one
CID 23241838
trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
CID 101211203
3-tert-butylpyrrolidin-2-one
CID 23448210

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,6S)-6-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one (CID 102114501) is (1S,6S)-6-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,6S)-6-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,6S)-6-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one is CC(C)[C@]12CCNC(=O)[C@H]1C2.
What is the InChIKey of (1S,6S)-6-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one?
The InChIKey is ALJPHEHWBNGUAC-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H15NO/c1-6(2)9-3-4-10-8(11)7(9)5-9/h6-7H,3-5H2,1-2H3,(H,10,11)/t7-,9-/m1/s1.
What are the key properties of (1S,6S)-6-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one?
(1S,6S)-6-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one has a molecular weight of 153.22 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-propan-2-yl-3-azabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 102114501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).