methyl 3-[(1S)-5-(3-methylphenyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate

C23H27NO2 — CID 122576902

IUPACmethyl 3-[(1S)-5-(3-methylphenyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate
SMILESCOC(=O)CCN1CCC[C@H]2CC1c1cc(-c3cccc(C)c3)ccc12
InChIInChI=1S/C23H27NO2/c1-16-5-3-6-17(13-16)18-8-9-20-19-7-4-11-24(12-10-23(25)26-2)22(15-19)21(20)14-18/h3,5-6,8-9,13-14,19,22H,4,7,10-12,15H2,1-2H3/t19-,22?/m0/s1
InChIKeyRSBLCJFAIYZQBJ-YDNXMHBPSA-N
MW349.47 g/mol
LogP4.85
Rot. Bonds4

About methyl 3-[(1S)-5-(3-methylphenyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate

methyl 3-[(1S)-5-(3-methylphenyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate (PubChem CID 122576902) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is methyl 3-[(1S)-5-(3-methylphenyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S)-5-(3-methylphenyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate
PubChem CID122576902
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Namemethyl 3-[(1S)-5-(3-methylphenyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate
SMILESCOC(=O)CCN1CCC[C@H]2CC1c1cc(-c3cccc(C)c3)ccc12
InChIInChI=1S/C23H27NO2/c1-16-5-3-6-17(13-16)18-8-9-20-19-7-4-11-24(12-10-23(25)26-2)22(15-19)21(20)14-18/h3,5-6,8-9,13-14,19,22H,4,7,10-12,15H2,1-2H3/t19-,22?/m0/s1
InChIKeyRSBLCJFAIYZQBJ-YDNXMHBPSA-N
XLogP4.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate
CID 94488312
methyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate
CID 95315542
1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid
CID 70325304
9-propyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride
CID 3059561
methyl 2-[[1-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carbonyl]amino]acetate
CID 134803746
N-ethyl-N-methyl-3-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]propanamide
CID 97028192
methyl 2-[4-(3-methylphenyl)phenyl]acetate
CID 75488309
1-[(2S,4R)-4-(cyclopentylamino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 158004937
(8R)-9-benzyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-5-ol
CID 146498040
1-(3-methylbutyl)-N-[[4-(3-methylphenyl)phenyl]methyl]piperidine-2-carboxamide
CID 173154633
N-[3-[(2S)-2-(3-methylphenyl)pyrrolidin-1-yl]propyl]acetamide
CID 97201640
(2R)-1-[(1-methylimidazol-2-yl)methyl]-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
CID 42515252

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-5-(3-methylphenyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate?
The IUPAC name of methyl 3-[(1S)-5-(3-methylphenyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate (CID 122576902) is methyl 3-[(1S)-5-(3-methylphenyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S)-5-(3-methylphenyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate?
The canonical SMILES for methyl 3-[(1S)-5-(3-methylphenyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate is COC(=O)CCN1CCC[C@H]2CC1c1cc(-c3cccc(C)c3)ccc12.
What is the InChIKey of methyl 3-[(1S)-5-(3-methylphenyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate?
The InChIKey is RSBLCJFAIYZQBJ-YDNXMHBPSA-N. The full InChI is InChI=1S/C23H27NO2/c1-16-5-3-6-17(13-16)18-8-9-20-19-7-4-11-24(12-10-23(25)26-2)22(15-19)21(20)14-18/h3,5-6,8-9,13-14,19,22H,4,7,10-12,15H2,1-2H3/t19-,22?/m0/s1.
What are the key properties of methyl 3-[(1S)-5-(3-methylphenyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate?
methyl 3-[(1S)-5-(3-methylphenyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate has a molecular weight of 349.47 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-5-(3-methylphenyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propanoate is sourced from PubChem (CID 122576902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).