methyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate

C28H27ClN2O5 — CID 23731610

IUPACmethyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(C(=O)NCc2ccc(OC)cc2)N(C(=O)c2ccccc2)C1c1cccc(Cl)c1
InChIInChI=1S/C28H27ClN2O5/c1-35-22-13-11-18(12-14-22)17-30-26(32)24-16-23(28(34)36-2)25(20-9-6-10-21(29)15-20)31(24)27(33)19-7-4-3-5-8-19/h3-15,23-25H,16-17H2,1-2H3,(H,30,32)
InChIKeyGFXZCENBDJVVHA-UHFFFAOYSA-N
MW506.99 g/mol
LogP4.41
Rot. Bonds7

About methyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate

methyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate (PubChem CID 23731610) has the molecular formula C28H27ClN2O5 and a molecular weight of 506.99 g/mol. Its IUPAC name is methyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
PubChem CID23731610
Molecular FormulaC28H27ClN2O5
Molecular Weight506.99 g/mol
Exact Mass506.16
IUPAC Namemethyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(C(=O)NCc2ccc(OC)cc2)N(C(=O)c2ccccc2)C1c1cccc(Cl)c1
InChIInChI=1S/C28H27ClN2O5/c1-35-22-13-11-18(12-14-22)17-30-26(32)24-16-23(28(34)36-2)25(20-9-6-10-21(29)15-20)31(24)27(33)19-7-4-3-5-8-19/h3-15,23-25H,16-17H2,1-2H3,(H,30,32)
InChIKeyGFXZCENBDJVVHA-UHFFFAOYSA-N
XLogP4.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(4-methoxyphenyl)methylcarbamoyl]-2-(3-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylate
CID 23820568
ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 23740922
methyl 1-(3-chlorophenyl)sulfonyl-5-[(4-methoxyphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 23995754
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154143
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150560
N-benzyl-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680858
methyl 2-(4-chlorophenyl)-1-(3-methylbutanoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23875188
N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681662
1-benzoyl-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681657
(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93150934
methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate
CID 26403722
(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 10162374

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate (CID 23731610) is methyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate is COC(=O)C1CC(C(=O)NCc2ccc(OC)cc2)N(C(=O)c2ccccc2)C1c1cccc(Cl)c1.
What is the InChIKey of methyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The InChIKey is GFXZCENBDJVVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O5/c1-35-22-13-11-18(12-14-22)17-30-26(32)24-16-23(28(34)36-2)25(20-9-6-10-21(29)15-20)31(24)27(33)19-7-4-3-5-8-19/h3-15,23-25H,16-17H2,1-2H3,(H,30,32).
What are the key properties of methyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
methyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 506.99 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 23731610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).