methyl 4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate

C27H25NO4 — CID 20621435

IUPACmethyl 4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(C)=O)C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25NO4/c1-18(29)22-23(19-12-6-3-7-13-19)25(27(31)32-2)28(26(22)30)24(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-25H,1-2H3
InChIKeyDZXWOFQILUEXGA-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.15
Rot. Bonds6

About methyl 4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate

methyl 4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate (PubChem CID 20621435) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate
PubChem CID20621435
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Namemethyl 4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(C)=O)C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25NO4/c1-18(29)22-23(19-12-6-3-7-13-19)25(27(31)32-2)28(26(22)30)24(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-25H,1-2H3
InChIKeyDZXWOFQILUEXGA-UHFFFAOYSA-N
XLogP4.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (3R,3aS,4S)-2-benzoyl-3-benzyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 3247143
methyl (3R,3aR)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate
CID 3247230
methyl (3R,3aS,4S)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 3247158
methyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate
CID 14630708
(S)-Methyl 1-tritylpyrrolidine-2-carboxylate
CID 11337721
methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 14062331
methyl (2S,3R,4R)-4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 140462435
methyl (2S)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
CID 32238968
(2R,3S)-1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 12093932
1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-1-benzyl-4-propanoylpyrrolidine-2-carboxylate
CID 69954279
1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-4-acetyl-1-benzylpyrrolidine-2-carboxylate
CID 70007348
Methyl 1-tritylpyrrolidine-2-carboxylate
CID 273737

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate (CID 20621435) is methyl 4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate is COC(=O)C1C(c2ccccc2)C(C(C)=O)C(=O)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is DZXWOFQILUEXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-18(29)22-23(19-12-6-3-7-13-19)25(27(31)32-2)28(26(22)30)24(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-25H,1-2H3.
What are the key properties of methyl 4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate?
methyl 4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 20621435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).