methyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate

C21H22NO3- — CID 134962875

IUPACmethyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@@]1([C@H](CC(C)=O)c2ccc[cH-]2)CCC(c2ccccc2)=N1
InChIInChI=1S/C21H22NO3/c1-15(23)14-18(16-8-6-7-9-16)21(20(24)25-2)13-12-19(22-21)17-10-4-3-5-11-17/h3-11,18H,12-14H2,1-2H3/q-1/t18-,21+/m1/s1
InChIKeyRUBSPXWAKBBERP-NQIIRXRSSA-N
MW336.41 g/mol
LogP3.66
Rot. Bonds6

About methyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate

methyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate (PubChem CID 134962875) has the molecular formula C21H22NO3- and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
PubChem CID134962875
Molecular FormulaC21H22NO3-
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Namemethyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@@]1([C@H](CC(C)=O)c2ccc[cH-]2)CCC(c2ccccc2)=N1
InChIInChI=1S/C21H22NO3/c1-15(23)14-18(16-8-6-7-9-16)21(20(24)25-2)13-12-19(22-21)17-10-4-3-5-11-17/h3-11,18H,12-14H2,1-2H3/q-1/t18-,21+/m1/s1
InChIKeyRUBSPXWAKBBERP-NQIIRXRSSA-N
XLogP3.66
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 132966127
3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate
CID 101441182
methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 132569234
methyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate
CID 10314585
anisole;butan-2-one
CID 67379528
methyl (5S)-5-[(1R)-1-hydroxy-2-methylpropyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 10265510
N-[1-(4-methoxyphenyl)cyclopropyl]-2-phenoxyacetamide
CID 113091147
dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate
CID 71745981
dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
CID 11165142
2,2,5-triphenyl-3,4-dihydropyrrole
CID 11289490
N-[1-(4-methoxyphenyl)cyclopropyl]-3-phenoxypropanamide
CID 113091150
methyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate
CID 155931041

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate (CID 134962875) is methyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate is COC(=O)[C@@]1([C@H](CC(C)=O)c2ccc[cH-]2)CCC(c2ccccc2)=N1.
What is the InChIKey of methyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
The InChIKey is RUBSPXWAKBBERP-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H22NO3/c1-15(23)14-18(16-8-6-7-9-16)21(20(24)25-2)13-12-19(22-21)17-10-4-3-5-11-17/h3-11,18H,12-14H2,1-2H3/q-1/t18-,21+/m1/s1.
What are the key properties of methyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
methyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 134962875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).