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

C21H23NO3 — CID 137333582

IUPACmethyl (2R,4R,5S)-2-methyl-4-(4-methylbenzoyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](C(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)N1
InChIInChI=1S/C21H23NO3/c1-14-9-11-16(12-10-14)19(23)17-13-21(2,20(24)25-3)22-18(17)15-7-5-4-6-8-15/h4-12,17-18,22H,13H2,1-3H3/t17-,18-,21-/m1/s1
InChIKeyQDHJYAWSNFLAJB-DBXWQHBBSA-N
MW337.42 g/mol
LogP3.46
Rot. Bonds4

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

methyl (2R,4R,5S)-2-methyl-4-(4-methylbenzoyl)-5-phenylpyrrolidine-2-carboxylate (PubChem CID 137333582) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl (2R,4R,5S)-2-methyl-4-(4-methylbenzoyl)-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5S)-2-methyl-4-(4-methylbenzoyl)-5-phenylpyrrolidine-2-carboxylate
PubChem CID137333582
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl (2R,4R,5S)-2-methyl-4-(4-methylbenzoyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](C(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)N1
InChIInChI=1S/C21H23NO3/c1-14-9-11-16(12-10-14)19(23)17-13-21(2,20(24)25-3)22-18(17)15-7-5-4-6-8-15/h4-12,17-18,22H,13H2,1-3H3/t17-,18-,21-/m1/s1
InChIKeyQDHJYAWSNFLAJB-DBXWQHBBSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-Benzoylamino-4-oxo-6-phenyl-hexanoyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44386281
methyl (2S)-2-[(3-ethanoylphenyl)carbonylamino]-3-phenyl-propanoate
CID 171389937
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-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962809
methyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate
CID 138978760
methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 166449164
methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 14062331
methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 12187168
methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 42600956
4-Benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19709465
Tert-butyl 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 140385888
l-Phenylalanine, N-(4-butylbenzoyl)-, methyl ester
CID 531489

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5S)-2-methyl-4-(4-methylbenzoyl)-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R,5S)-2-methyl-4-(4-methylbenzoyl)-5-phenylpyrrolidine-2-carboxylate (CID 137333582) is methyl (2R,4R,5S)-2-methyl-4-(4-methylbenzoyl)-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5S)-2-methyl-4-(4-methylbenzoyl)-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5S)-2-methyl-4-(4-methylbenzoyl)-5-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@]1(C)C[C@@H](C(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)N1.
What is the InChIKey of methyl (2R,4R,5S)-2-methyl-4-(4-methylbenzoyl)-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is QDHJYAWSNFLAJB-DBXWQHBBSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14-9-11-16(12-10-14)19(23)17-13-21(2,20(24)25-3)22-18(17)15-7-5-4-6-8-15/h4-12,17-18,22H,13H2,1-3H3/t17-,18-,21-/m1/s1.
What are the key properties of methyl (2R,4R,5S)-2-methyl-4-(4-methylbenzoyl)-5-phenylpyrrolidine-2-carboxylate?
methyl (2R,4R,5S)-2-methyl-4-(4-methylbenzoyl)-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5S)-2-methyl-4-(4-methylbenzoyl)-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 137333582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).