ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate

C25H27NO5 — CID 102251123

IUPACethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Cc2cccc(C(=O)OC)c2)C(C)(C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H27NO5/c1-5-31-24(29)21-20(15-18-12-9-13-19(14-18)23(28)30-4)25(2,3)26(22(21)27)16-17-10-7-6-8-11-17/h6-14H,5,15-16H2,1-4H3
InChIKeyLVXSBVYPPWDBBU-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.70
Rot. Bonds7

About ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate

ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate (PubChem CID 102251123) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate
PubChem CID102251123
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Nameethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Cc2cccc(C(=O)OC)c2)C(C)(C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H27NO5/c1-5-31-24(29)21-20(15-18-12-9-13-19(14-18)23(28)30-4)25(2,3)26(22(21)27)16-17-10-7-6-8-11-17/h6-14H,5,15-16H2,1-4H3
InChIKeyLVXSBVYPPWDBBU-UHFFFAOYSA-N
XLogP3.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 3620055
Benzoic acid, 2-((benzoyloxy)methyl)-, 1-(3-methoxy-3-oxopropyl)-2,2-dimethylhydrazide
CID 13670214
methyl 4-[(E)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate
CID 5771796
ethyl 3-[(1R,5S)-2-(acetamidomethyl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate
CID 46904762
[(1S,4R)-4-(3-benzyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-en-1-yl] 3,5-dimethylbenzoate
CID 137661471
2-(Benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate
CID 56961830
1-Piperidinepropanol, 2-phenyl-, benzoate, hydrochloride
CID 3060666
N-(3-(Benzoyloxy)-1-methylbutyl)-N-methylbenzamide
CID 90020922
Methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate
CID 2801513
[3-(methoxymethyl)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38168300
methyl 4-[(E,1R)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate
CID 44592727
Ethyl 3-(2-fluorobenzyl)-1-[3-(methoxycarbonyl)benzoyl]-3-piperidinecarboxylate
CID 45167998

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate (CID 102251123) is ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(Cc2cccc(C(=O)OC)c2)C(C)(C)N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate?
The InChIKey is LVXSBVYPPWDBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-5-31-24(29)21-20(15-18-12-9-13-19(14-18)23(28)30-4)25(2,3)26(22(21)27)16-17-10-7-6-8-11-17/h6-14H,5,15-16H2,1-4H3.
What are the key properties of ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate?
ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate is sourced from PubChem (CID 102251123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).