methyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate

C24H27NO2 — CID 139212882

IUPACmethyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC3C(C)CC(/C=C/c4ccccc4)C3C2)cc1
InChIInChI=1S/C24H27NO2/c1-17-14-20(9-8-18-6-4-3-5-7-18)23-16-25(15-22(17)23)21-12-10-19(11-13-21)24(26)27-2/h3-13,17,20,22-23H,14-16H2,1-2H3/b9-8+
InChIKeyONBGZWOHEGBXQB-CMDGGOBGSA-N
MW361.49 g/mol
LogP4.89
Rot. Bonds4

About methyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate

methyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate (PubChem CID 139212882) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is methyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate
PubChem CID139212882
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Namemethyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC3C(C)CC(/C=C/c4ccccc4)C3C2)cc1
InChIInChI=1S/C24H27NO2/c1-17-14-20(9-8-18-6-4-3-5-7-18)23-16-25(15-22(17)23)21-12-10-19(11-13-21)24(26)27-2/h3-13,17,20,22-23H,14-16H2,1-2H3/b9-8+
InChIKeyONBGZWOHEGBXQB-CMDGGOBGSA-N
XLogP4.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate with MolForge

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Related Compounds

[3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate
CID 170939262
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
methyl 4-[5-[(E)-2-phenylethenyl]-2,3-dihydroindol-1-yl]benzoate
CID 101353795
methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367010
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate
CID 21252055
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate
CID 70433974
tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate
CID 146819041
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98324170

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate (CID 139212882) is methyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate is COC(=O)c1ccc(N2CC3C(C)CC(/C=C/c4ccccc4)C3C2)cc1.
What is the InChIKey of methyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate?
The InChIKey is ONBGZWOHEGBXQB-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H27NO2/c1-17-14-20(9-8-18-6-4-3-5-7-18)23-16-25(15-22(17)23)21-12-10-19(11-13-21)24(26)27-2/h3-13,17,20,22-23H,14-16H2,1-2H3/b9-8+.
What are the key properties of methyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate?
methyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate has a molecular weight of 361.49 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 139212882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).