methyl (1S,4R,5Z,10R,11S)-4-hydroxy-2-azatricyclo[8.1.0.01,3]undec-5-ene-11-carboxylate

C12H17NO3 — CID 174243364

IUPACmethyl (1S,4R,5Z,10R,11S)-4-hydroxy-2-azatricyclo[8.1.0.01,3]undec-5-ene-11-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CCC/C=C\[C@@H](O)C3N[C@@]321
InChIInChI=1S/C12H17NO3/c1-16-11(15)9-7-5-3-2-4-6-8(14)10-12(7,9)13-10/h4,6-10,13-14H,2-3,5H2,1H3/b6-4-/t7-,8-,9-,10?,12+/m1/s1
InChIKeyCPYACPCYNLNOKJ-IXARRXRYSA-N
MW223.27 g/mol
LogP0.22
Rot. Bonds1

About methyl (1S,4R,5Z,10R,11S)-4-hydroxy-2-azatricyclo[8.1.0.01,3]undec-5-ene-11-carboxylate

methyl (1S,4R,5Z,10R,11S)-4-hydroxy-2-azatricyclo[8.1.0.01,3]undec-5-ene-11-carboxylate (PubChem CID 174243364) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl (1S,4R,5Z,10R,11S)-4-hydroxy-2-azatricyclo[8.1.0.01,3]undec-5-ene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5Z,10R,11S)-4-hydroxy-2-azatricyclo[8.1.0.01,3]undec-5-ene-11-carboxylate
PubChem CID174243364
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl (1S,4R,5Z,10R,11S)-4-hydroxy-2-azatricyclo[8.1.0.01,3]undec-5-ene-11-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CCC/C=C\[C@@H](O)C3N[C@@]321
InChIInChI=1S/C12H17NO3/c1-16-11(15)9-7-5-3-2-4-6-8(14)10-12(7,9)13-10/h4,6-10,13-14H,2-3,5H2,1H3/b6-4-/t7-,8-,9-,10?,12+/m1/s1
InChIKeyCPYACPCYNLNOKJ-IXARRXRYSA-N
XLogP0.22
TPSA68.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,4R,5Z,10R,11S)-4-hydroxy-2-azatricyclo[8.1.0.01,3]undec-5-ene-11-carboxylate with MolForge

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Related Compounds

methyl (1S,3R,4Z,9R,10R)-6-hydroxy-2-azatricyclo[7.1.0.01,3]dec-4-ene-10-carboxylate
CID 174243379

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5Z,10R,11S)-4-hydroxy-2-azatricyclo[8.1.0.01,3]undec-5-ene-11-carboxylate?
The IUPAC name of methyl (1S,4R,5Z,10R,11S)-4-hydroxy-2-azatricyclo[8.1.0.01,3]undec-5-ene-11-carboxylate (CID 174243364) is methyl (1S,4R,5Z,10R,11S)-4-hydroxy-2-azatricyclo[8.1.0.01,3]undec-5-ene-11-carboxylate.
What is the SMILES notation for methyl (1S,4R,5Z,10R,11S)-4-hydroxy-2-azatricyclo[8.1.0.01,3]undec-5-ene-11-carboxylate?
The canonical SMILES for methyl (1S,4R,5Z,10R,11S)-4-hydroxy-2-azatricyclo[8.1.0.01,3]undec-5-ene-11-carboxylate is COC(=O)[C@H]1[C@H]2CCC/C=C\[C@@H](O)C3N[C@@]321.
What is the InChIKey of methyl (1S,4R,5Z,10R,11S)-4-hydroxy-2-azatricyclo[8.1.0.01,3]undec-5-ene-11-carboxylate?
The InChIKey is CPYACPCYNLNOKJ-IXARRXRYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-16-11(15)9-7-5-3-2-4-6-8(14)10-12(7,9)13-10/h4,6-10,13-14H,2-3,5H2,1H3/b6-4-/t7-,8-,9-,10?,12+/m1/s1.
What are the key properties of methyl (1S,4R,5Z,10R,11S)-4-hydroxy-2-azatricyclo[8.1.0.01,3]undec-5-ene-11-carboxylate?
methyl (1S,4R,5Z,10R,11S)-4-hydroxy-2-azatricyclo[8.1.0.01,3]undec-5-ene-11-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,5Z,10R,11S)-4-hydroxy-2-azatricyclo[8.1.0.01,3]undec-5-ene-11-carboxylate is sourced from PubChem (CID 174243364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).