[(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate

C15H23NO4 — CID 134866054

IUPAC[(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate
SMILESCCN1C(=O)[C@]2(COC(C)=O)CC[C@H](O)[C@@H]3C1CCC32
InChIInChI=1S/C15H23NO4/c1-3-16-11-5-4-10-13(11)12(18)6-7-15(10,14(16)19)8-20-9(2)17/h10-13,18H,3-8H2,1-2H3/t10?,11?,12-,13-,15-/m0/s1
InChIKeyPPYVTZFUTBYKGX-HCXFJGKASA-N
MW281.35 g/mol
LogP0.95
Rot. Bonds3

About [(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate

[(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate (PubChem CID 134866054) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is [(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate
PubChem CID134866054
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name[(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate
SMILESCCN1C(=O)[C@]2(COC(C)=O)CC[C@H](O)[C@@H]3C1CCC32
InChIInChI=1S/C15H23NO4/c1-3-16-11-5-4-10-13(11)12(18)6-7-15(10,14(16)19)8-20-9(2)17/h10-13,18H,3-8H2,1-2H3/t10?,11?,12-,13-,15-/m0/s1
InChIKeyPPYVTZFUTBYKGX-HCXFJGKASA-N
XLogP0.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate 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 [(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate?
The IUPAC name of [(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate (CID 134866054) is [(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate.
What is the SMILES notation for [(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate?
The canonical SMILES for [(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate is CCN1C(=O)[C@]2(COC(C)=O)CC[C@H](O)[C@@H]3C1CCC32.
What is the InChIKey of [(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate?
The InChIKey is PPYVTZFUTBYKGX-HCXFJGKASA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-16-11-5-4-10-13(11)12(18)6-7-15(10,14(16)19)8-20-9(2)17/h10-13,18H,3-8H2,1-2H3/t10?,11?,12-,13-,15-/m0/s1.
What are the key properties of [(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate?
[(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate has a molecular weight of 281.35 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S,9S)-3-ethyl-9-hydroxy-2-oxo-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl acetate is sourced from PubChem (CID 134866054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).