methyl 2-(4-chlorophenyl)-1-(3-methylbutanoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate

C26H31ClN2O4 — CID 23875188

IUPACmethyl 2-(4-chlorophenyl)-1-(3-methylbutanoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(C(=O)NCc2ccc(C)cc2)N(C(=O)CC(C)C)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H31ClN2O4/c1-16(2)13-23(30)29-22(25(31)28-15-18-7-5-17(3)6-8-18)14-21(26(32)33-4)24(29)19-9-11-20(27)12-10-19/h5-12,16,21-22,24H,13-15H2,1-4H3,(H,28,31)
InChIKeyQDVHLDHUYQQAQE-UHFFFAOYSA-N
MW471.00 g/mol
LogP4.44
Rot. Bonds7

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

methyl 2-(4-chlorophenyl)-1-(3-methylbutanoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate (PubChem CID 23875188) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-1-(3-methylbutanoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-1-(3-methylbutanoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
PubChem CID23875188
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Namemethyl 2-(4-chlorophenyl)-1-(3-methylbutanoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(C(=O)NCc2ccc(C)cc2)N(C(=O)CC(C)C)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H31ClN2O4/c1-16(2)13-23(30)29-22(25(31)28-15-18-7-5-17(3)6-8-18)14-21(26(32)33-4)24(29)19-9-11-20(27)12-10-19/h5-12,16,21-22,24H,13-15H2,1-4H3,(H,28,31)
InChIKeyQDVHLDHUYQQAQE-UHFFFAOYSA-N
XLogP4.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate
CID 23735451
methyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23731610
1-N-(4-chlorophenyl)-2-N-[(4-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135518
methyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate
CID 23825936
methyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate
CID 23877803
N-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)pyrazolidine-3-carboxamide
CID 75605889
3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]pyrazolidine-4-carboxamide
CID 73277722
methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate
CID 46211710
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylate
CID 26403722
ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 23740922
2-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791872

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-1-(3-methylbutanoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 2-(4-chlorophenyl)-1-(3-methylbutanoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate (CID 23875188) is methyl 2-(4-chlorophenyl)-1-(3-methylbutanoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-1-(3-methylbutanoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-1-(3-methylbutanoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate is COC(=O)C1CC(C(=O)NCc2ccc(C)cc2)N(C(=O)CC(C)C)C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-1-(3-methylbutanoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The InChIKey is QDVHLDHUYQQAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-16(2)13-23(30)29-22(25(31)28-15-18-7-5-17(3)6-8-18)14-21(26(32)33-4)24(29)19-9-11-20(27)12-10-19/h5-12,16,21-22,24H,13-15H2,1-4H3,(H,28,31).
What are the key properties of methyl 2-(4-chlorophenyl)-1-(3-methylbutanoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
methyl 2-(4-chlorophenyl)-1-(3-methylbutanoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 471.00 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-1-(3-methylbutanoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 23875188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).