methyl (2S,3R,4S,5R)-4-benzoyl-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate

C24H23NO3S — CID 132915453

IUPACmethyl (2S,3R,4S,5R)-4-benzoyl-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2cccs2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C24H23NO3S/c1-15-10-12-16(13-11-15)19-20(23(26)17-7-4-3-5-8-17)21(18-9-6-14-29-18)25-22(19)24(27)28-2/h3-14,19-22,25H,1-2H3/t19-,20-,21-,22-/m0/s1
InChIKeyADOPZXBEIXUEDW-CMOCDZPBSA-N
MW405.52 g/mol
LogP4.53
Rot. Bonds5

About methyl (2S,3R,4S,5R)-4-benzoyl-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate

methyl (2S,3R,4S,5R)-4-benzoyl-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate (PubChem CID 132915453) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R)-4-benzoyl-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5R)-4-benzoyl-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
PubChem CID132915453
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Namemethyl (2S,3R,4S,5R)-4-benzoyl-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2cccs2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C24H23NO3S/c1-15-10-12-16(13-11-15)19-20(23(26)17-7-4-3-5-8-17)21(18-9-6-14-29-18)25-22(19)24(27)28-2/h3-14,19-22,25H,1-2H3/t19-,20-,21-,22-/m0/s1
InChIKeyADOPZXBEIXUEDW-CMOCDZPBSA-N
XLogP4.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959644
methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892328
methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 42601063
methyl (2S,3S,4S,5S)-4-acetyl-3-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate
CID 45101990
dimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate
CID 134947773
methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylate
CID 135026539
Diethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedioate
CID 135063995
Methyl (2r,4r,5s)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 137333566
Methyl (2r,4r,5s)-2-methyl-4-(4-methylbenzoyl)-5-phenylpyrrolidine-2-carboxylate
CID 137333582
(+/-)-Methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-pyrrolidine-2-carboxylate
CID 138377382
(+/-)-Methyl 3,4-dibenzoyl-2-isopropyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate
CID 138377427
(+/-)-Methyl 3,4-dibenzoyl-2-[2-(methylsulfanyl)ethyl]-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate
CID 138377444

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R)-4-benzoyl-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5R)-4-benzoyl-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate (CID 132915453) is methyl (2S,3R,4S,5R)-4-benzoyl-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5R)-4-benzoyl-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5R)-4-benzoyl-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](c2cccs2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of methyl (2S,3R,4S,5R)-4-benzoyl-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The InChIKey is ADOPZXBEIXUEDW-CMOCDZPBSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-15-10-12-16(13-11-15)19-20(23(26)17-7-4-3-5-8-17)21(18-9-6-14-29-18)25-22(19)24(27)28-2/h3-14,19-22,25H,1-2H3/t19-,20-,21-,22-/m0/s1.
What are the key properties of methyl (2S,3R,4S,5R)-4-benzoyl-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate?
methyl (2S,3R,4S,5R)-4-benzoyl-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5R)-4-benzoyl-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 132915453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).