methyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate

C21H27NO3 — CID 146167033

IUPACmethyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate
SMILESCOC(=O)[C@]12CCC[C@@]3(CCC=CC3N(Cc3ccccc3)C1)[C@@H]2O
InChIInChI=1S/C21H27NO3/c1-25-19(24)21-13-7-12-20(18(21)23)11-6-5-10-17(20)22(15-21)14-16-8-3-2-4-9-16/h2-5,8-10,17-18,23H,6-7,11-15H2,1H3/t17?,18-,20+,21+/m0/s1
InChIKeyWHWLVPLEVSOOOJ-LSMWDBJESA-N
MW341.45 g/mol
LogP2.91
Rot. Bonds3

About methyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate

methyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate (PubChem CID 146167033) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate
PubChem CID146167033
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namemethyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate
SMILESCOC(=O)[C@]12CCC[C@@]3(CCC=CC3N(Cc3ccccc3)C1)[C@@H]2O
InChIInChI=1S/C21H27NO3/c1-25-19(24)21-13-7-12-20(18(21)23)11-6-5-10-17(20)22(15-21)14-16-8-3-2-4-9-16/h2-5,8-10,17-18,23H,6-7,11-15H2,1H3/t17?,18-,20+,21+/m0/s1
InChIKeyWHWLVPLEVSOOOJ-LSMWDBJESA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate with MolForge

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Related Compounds

3-{[(Carboxy-phenyl-methyl)-methyl-amino]-phenyl-methyl}-1-methyl-4-oxo-piperidine-3-carboxylic acid
CID 44387573
methyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate
CID 146167031
methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate
CID 146167032
Ethyl 3-benzyl-5-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 12368135
Methyl 3-benzyl-6-hydroxy-9-oxo-3-azabicyclo-[3.3.1]nonane-1-carboxylate
CID 73098641
Methyl 3-benzyl-6,9-dihydroxy-6-methyl-3-aza-bicyclo[3.3.1]nonane-1-carboxylate
CID 129744789
methyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate
CID 146167034
propan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 164674512
methyl (1R,5R,8S,9R)-3-benzyl-9-hydroxy-5,8-dimethyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 168333740
6-(4-Fluoro-3-methylphenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid
CID 82667266
6-(2,3-Difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid
CID 82667389
6-(2,6-Difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid
CID 82667390

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate?
The IUPAC name of methyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate (CID 146167033) is methyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate.
What is the SMILES notation for methyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate?
The canonical SMILES for methyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate is COC(=O)[C@]12CCC[C@@]3(CCC=CC3N(Cc3ccccc3)C1)[C@@H]2O.
What is the InChIKey of methyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate?
The InChIKey is WHWLVPLEVSOOOJ-LSMWDBJESA-N. The full InChI is InChI=1S/C21H27NO3/c1-25-19(24)21-13-7-12-20(18(21)23)11-6-5-10-17(20)22(15-21)14-16-8-3-2-4-9-16/h2-5,8-10,17-18,23H,6-7,11-15H2,1H3/t17?,18-,20+,21+/m0/s1.
What are the key properties of methyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate?
methyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate is sourced from PubChem (CID 146167033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).