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

C10H17NO — CID 170366324

IUPAC1-[(1S,2S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(C)C
InChIInChI=1S/C10H17NO/c1-6(2)11-5-8-4-9(8)10(11)7(3)12/h6,8-10H,4-5H2,1-3H3/t8-,9-,10+/m0/s1
InChIKeyWQYAKBHVUCSBFY-LPEHRKFASA-N
MW167.25 g/mol
LogP1.30
Rot. Bonds2

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

1-[(1S,2S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone (PubChem CID 170366324) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-[(1S,2S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
PubChem CID170366324
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-[(1S,2S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(C)C
InChIInChI=1S/C10H17NO/c1-6(2)11-5-8-4-9(8)10(11)7(3)12/h6,8-10H,4-5H2,1-3H3/t8-,9-,10+/m0/s1
InChIKeyWQYAKBHVUCSBFY-LPEHRKFASA-N
XLogP1.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The IUPAC name of 1-[(1S,2S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone (CID 170366324) is 1-[(1S,2S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone is CC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(C)C.
What is the InChIKey of 1-[(1S,2S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The InChIKey is WQYAKBHVUCSBFY-LPEHRKFASA-N. The full InChI is InChI=1S/C10H17NO/c1-6(2)11-5-8-4-9(8)10(11)7(3)12/h6,8-10H,4-5H2,1-3H3/t8-,9-,10+/m0/s1.
What are the key properties of 1-[(1S,2S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
1-[(1S,2S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone has a molecular weight of 167.25 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone is sourced from PubChem (CID 170366324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).