methyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate

C25H22ClNO3 — CID 25191943

IUPACmethyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H22ClNO3/c1-30-25(29)23-20(16-8-4-2-5-9-16)21(22(27-23)17-10-6-3-7-11-17)24(28)18-12-14-19(26)15-13-18/h2-15,20-23,27H,1H3/t20-,21-,22+,23+/m1/s1
InChIKeyZBUGFULVFNDNJY-LUKWVAJMSA-N
MW419.91 g/mol
LogP4.81
Rot. Bonds5

About methyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate

methyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate (PubChem CID 25191943) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate
PubChem CID25191943
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Namemethyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H22ClNO3/c1-30-25(29)23-20(16-8-4-2-5-9-16)21(22(27-23)17-10-6-3-7-11-17)24(28)18-12-14-19(26)15-13-18/h2-15,20-23,27H,1H3/t20-,21-,22+,23+/m1/s1
InChIKeyZBUGFULVFNDNJY-LUKWVAJMSA-N
XLogP4.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide
CID 53321434
methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 132530449
methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959643
methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959645
methyl (2S,3R,4R,5R)-4-(4-chlorobenzoyl)-3-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962805
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962806
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962807
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962808
methyl (2S,3R,4R,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2,3-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 139125937
ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 139125938
methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 14062331
Tert-butyl 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 140385888

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate (CID 25191943) is methyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate?
The InChIKey is ZBUGFULVFNDNJY-LUKWVAJMSA-N. The full InChI is InChI=1S/C25H22ClNO3/c1-30-25(29)23-20(16-8-4-2-5-9-16)21(22(27-23)17-10-6-3-7-11-17)24(28)18-12-14-19(26)15-13-18/h2-15,20-23,27H,1H3/t20-,21-,22+,23+/m1/s1.
What are the key properties of methyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate?
methyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 25191943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).