(4-methylphenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate

C22H25NO3 — CID 46884870

IUPAC(4-methylphenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccc(C)cc1
InChIInChI=1S/C22H25NO3/c1-17-9-11-20(12-10-17)16-26-21(25)22(13-6-14-23(22)18(2)24)15-19-7-4-3-5-8-19/h3-5,7-12H,6,13-16H2,1-2H3
InChIKeyMSGAEQCIVBPCTO-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.66
Rot. Bonds5

About (4-methylphenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate

(4-methylphenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate (PubChem CID 46884870) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (4-methylphenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
PubChem CID46884870
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(4-methylphenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccc(C)cc1
InChIInChI=1S/C22H25NO3/c1-17-9-11-20(12-10-17)16-26-21(25)22(13-6-14-23(22)18(2)24)15-19-7-4-3-5-8-19/h3-5,7-12H,6,13-16H2,1-2H3
InChIKeyMSGAEQCIVBPCTO-UHFFFAOYSA-N
XLogP3.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 70692143
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
2-Fluorobenzyl (2-oxo-4-phenyl-1-pyrrolidinyl)acetate
CID 2943317
O1-benzyl O2-tert-butyl 2-benzylazetidine-1,2-dicarboxylate
CID 3009564
(S)-2-Acetylamino-3-phenyl-propionic acid 3,5-dimethyl-benzyl ester
CID 10404051
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615
Benzyl 1-acetyl-2-(4-methoxybenzyl)pyrrolidine-2-carboxylate
CID 46884616
Benzyl 1-acetyl-2-(4-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884617

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate (CID 46884870) is (4-methylphenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate is CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The InChIKey is MSGAEQCIVBPCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-17-9-11-20(12-10-17)16-26-21(25)22(13-6-14-23(22)18(2)24)15-19-7-4-3-5-8-19/h3-5,7-12H,6,13-16H2,1-2H3.
What are the key properties of (4-methylphenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
(4-methylphenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46884870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).