4-[[(1S,3S,5S)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]butan-2-one

C13H23NO2 — CID 170366457

IUPAC4-[[(1S,3S,5S)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]butan-2-one
SMILESCC(=O)CCOC[C@@H]1C[C@@H]2C[C@@H]2N1C(C)C
InChIInChI=1S/C13H23NO2/c1-9(2)14-12(6-11-7-13(11)14)8-16-5-4-10(3)15/h9,11-13H,4-8H2,1-3H3/t11-,12+,13+/m1/s1
InChIKeyCJNUPVJUGCRQPS-AGIUHOORSA-N
MW225.33 g/mol
LogP1.85
Rot. Bonds6

About 4-[[(1S,3S,5S)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]butan-2-one

4-[[(1S,3S,5S)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]butan-2-one (PubChem CID 170366457) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-[[(1S,3S,5S)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]butan-2-one.

Molecular Properties

Compound Name4-[[(1S,3S,5S)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]butan-2-one
PubChem CID170366457
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4-[[(1S,3S,5S)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]butan-2-one
SMILESCC(=O)CCOC[C@@H]1C[C@@H]2C[C@@H]2N1C(C)C
InChIInChI=1S/C13H23NO2/c1-9(2)14-12(6-11-7-13(11)14)8-16-5-4-10(3)15/h9,11-13H,4-8H2,1-3H3/t11-,12+,13+/m1/s1
InChIKeyCJNUPVJUGCRQPS-AGIUHOORSA-N
XLogP1.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3S,5S)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]butan-2-one?
The IUPAC name of 4-[[(1S,3S,5S)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]butan-2-one (CID 170366457) is 4-[[(1S,3S,5S)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]butan-2-one.
What is the SMILES notation for 4-[[(1S,3S,5S)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]butan-2-one?
The canonical SMILES for 4-[[(1S,3S,5S)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]butan-2-one is CC(=O)CCOC[C@@H]1C[C@@H]2C[C@@H]2N1C(C)C.
What is the InChIKey of 4-[[(1S,3S,5S)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]butan-2-one?
The InChIKey is CJNUPVJUGCRQPS-AGIUHOORSA-N. The full InChI is InChI=1S/C13H23NO2/c1-9(2)14-12(6-11-7-13(11)14)8-16-5-4-10(3)15/h9,11-13H,4-8H2,1-3H3/t11-,12+,13+/m1/s1.
What are the key properties of 4-[[(1S,3S,5S)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]butan-2-one?
4-[[(1S,3S,5S)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]butan-2-one has a molecular weight of 225.33 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3S,5S)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]butan-2-one is sourced from PubChem (CID 170366457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).