methyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C13H19NO5 — CID 10563892

IUPACmethyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOC(=O)N1[C@@H]2CC=C(OC)[C@H]1[C@@H](OC(C)=O)CC2
InChIInChI=1S/C13H19NO5/c1-8(15)19-11-7-5-9-4-6-10(17-2)12(11)14(9)13(16)18-3/h6,9,11-12H,4-5,7H2,1-3H3/t9-,11+,12+/m1/s1
InChIKeyOYCOWZGPNCOFBD-USWWRNFRSA-N
MW269.30 g/mol
LogP1.45
Rot. Bonds2

About methyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

methyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 10563892) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID10563892
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Namemethyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOC(=O)N1[C@@H]2CC=C(OC)[C@H]1[C@@H](OC(C)=O)CC2
InChIInChI=1S/C13H19NO5/c1-8(15)19-11-7-5-9-4-6-10(17-2)12(11)14(9)13(16)18-3/h6,9,11-12H,4-5,7H2,1-3H3/t9-,11+,12+/m1/s1
InChIKeyOYCOWZGPNCOFBD-USWWRNFRSA-N
XLogP1.45
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Acetic acid, 9-methyl-9-aza-bicyclo[3.3.1]non-6-en-2-yl ester
CID 564938
9-Azabicyclo[3.3.1]non-2-ene-9-carboxylic acid, 6-(acetyloxy)-, ethyl ester, endo-
CID 592333
methyl (1R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 15345638
ethyl (1R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 22217093
ethyl (1S,5S,6S)-6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 101606568
Methyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 121002795
methyl (1R,5S,6S)-6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 125507710
methyl (1R,5S,6R)-6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 125507711
Tert-butyl 7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973134

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of methyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 10563892) is methyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for methyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for methyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is COC(=O)N1[C@@H]2CC=C(OC)[C@H]1[C@@H](OC(C)=O)CC2.
What is the InChIKey of methyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is OYCOWZGPNCOFBD-USWWRNFRSA-N. The full InChI is InChI=1S/C13H19NO5/c1-8(15)19-11-7-5-9-4-6-10(17-2)12(11)14(9)13(16)18-3/h6,9,11-12H,4-5,7H2,1-3H3/t9-,11+,12+/m1/s1.
What are the key properties of methyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
methyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 10563892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).