(2S)-2-hydroxy-1-(3-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one

C13H21NO2 — CID 169045013

IUPAC(2S)-2-hydroxy-1-(3-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one
SMILESCC(C)C1=CC2CCC(C1)N2C(=O)[C@H](C)O
InChIInChI=1S/C13H21NO2/c1-8(2)10-6-11-4-5-12(7-10)14(11)13(16)9(3)15/h6,8-9,11-12,15H,4-5,7H2,1-3H3/t9-,11?,12?/m0/s1
InChIKeyGKGCJYFLLLRTRP-GCVQQVDUSA-N
MW223.32 g/mol
LogP1.71
Rot. Bonds2

About (2S)-2-hydroxy-1-(3-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one

(2S)-2-hydroxy-1-(3-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one (PubChem CID 169045013) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-(3-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-(3-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one
PubChem CID169045013
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2S)-2-hydroxy-1-(3-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one
SMILESCC(C)C1=CC2CCC(C1)N2C(=O)[C@H](C)O
InChIInChI=1S/C13H21NO2/c1-8(2)10-6-11-4-5-12(7-10)14(11)13(16)9(3)15/h6,8-9,11-12,15H,4-5,7H2,1-3H3/t9-,11?,12?/m0/s1
InChIKeyGKGCJYFLLLRTRP-GCVQQVDUSA-N
XLogP1.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-hydroxy-1-(3-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-(3-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one?
The IUPAC name of (2S)-2-hydroxy-1-(3-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one (CID 169045013) is (2S)-2-hydroxy-1-(3-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-1-(3-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one?
The canonical SMILES for (2S)-2-hydroxy-1-(3-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one is CC(C)C1=CC2CCC(C1)N2C(=O)[C@H](C)O.
What is the InChIKey of (2S)-2-hydroxy-1-(3-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one?
The InChIKey is GKGCJYFLLLRTRP-GCVQQVDUSA-N. The full InChI is InChI=1S/C13H21NO2/c1-8(2)10-6-11-4-5-12(7-10)14(11)13(16)9(3)15/h6,8-9,11-12,15H,4-5,7H2,1-3H3/t9-,11?,12?/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-(3-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one?
(2S)-2-hydroxy-1-(3-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one has a molecular weight of 223.32 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-(3-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one is sourced from PubChem (CID 169045013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).