methyl (2S,3R,4S,5S)-5-methyl-4-(4-methylbenzoyl)-3-phenylpyrrolidine-2-carboxylate

C21H23NO3 — CID 134944023

IUPACmethyl (2S,3R,4S,5S)-5-methyl-4-(4-methylbenzoyl)-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](C)[C@@H](C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H23NO3/c1-13-9-11-16(12-10-13)20(23)17-14(2)22-19(21(24)25-3)18(17)15-7-5-4-6-8-15/h4-12,14,17-19,22H,1-3H3/t14-,17+,18-,19-/m0/s1
InChIKeyCSXRNDOGBBMMJK-VLQPXKRTSA-N
MW337.42 g/mol
LogP3.11
Rot. Bonds4

About methyl (2S,3R,4S,5S)-5-methyl-4-(4-methylbenzoyl)-3-phenylpyrrolidine-2-carboxylate

methyl (2S,3R,4S,5S)-5-methyl-4-(4-methylbenzoyl)-3-phenylpyrrolidine-2-carboxylate (PubChem CID 134944023) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S)-5-methyl-4-(4-methylbenzoyl)-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S)-5-methyl-4-(4-methylbenzoyl)-3-phenylpyrrolidine-2-carboxylate
PubChem CID134944023
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl (2S,3R,4S,5S)-5-methyl-4-(4-methylbenzoyl)-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](C)[C@@H](C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H23NO3/c1-13-9-11-16(12-10-13)20(23)17-14(2)22-19(21(24)25-3)18(17)15-7-5-4-6-8-15/h4-12,14,17-19,22H,1-3H3/t14-,17+,18-,19-/m0/s1
InChIKeyCSXRNDOGBBMMJK-VLQPXKRTSA-N
XLogP3.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-(5-oxo-5-phenylpentanoyl)phenylalaninate
CID 20969080
methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959645
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-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962809
methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 14062331
4-Benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19709465
Tert-butyl 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 140385888
Ethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 174385451
Methyl 5-benzoyl-1-methyl-2-phenylpyrrolidine-3-carboxylate
CID 13674545
methyl (2S,3S,4R,5R)-4-(4-chlorobenzoyl)-3,5-diphenylpyrrolidine-2-carboxylate
CID 25191943
methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-chlorophenyl)-3-phenylpyrrolidine-2-carboxylate
CID 101508472

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S)-5-methyl-4-(4-methylbenzoyl)-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5S)-5-methyl-4-(4-methylbenzoyl)-3-phenylpyrrolidine-2-carboxylate (CID 134944023) is methyl (2S,3R,4S,5S)-5-methyl-4-(4-methylbenzoyl)-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5S)-5-methyl-4-(4-methylbenzoyl)-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5S)-5-methyl-4-(4-methylbenzoyl)-3-phenylpyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](C)[C@@H](C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3R,4S,5S)-5-methyl-4-(4-methylbenzoyl)-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is CSXRNDOGBBMMJK-VLQPXKRTSA-N. The full InChI is InChI=1S/C21H23NO3/c1-13-9-11-16(12-10-13)20(23)17-14(2)22-19(21(24)25-3)18(17)15-7-5-4-6-8-15/h4-12,14,17-19,22H,1-3H3/t14-,17+,18-,19-/m0/s1.
What are the key properties of methyl (2S,3R,4S,5S)-5-methyl-4-(4-methylbenzoyl)-3-phenylpyrrolidine-2-carboxylate?
methyl (2S,3R,4S,5S)-5-methyl-4-(4-methylbenzoyl)-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S)-5-methyl-4-(4-methylbenzoyl)-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 134944023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).