pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate

C20H22N2O3 — CID 46884834

IUPACpyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccncc1
InChIInChI=1S/C20H22N2O3/c1-16(23)22-13-5-10-20(22,14-17-6-3-2-4-7-17)19(24)25-15-18-8-11-21-12-9-18/h2-4,6-9,11-12H,5,10,13-15H2,1H3
InChIKeyYTXOFXGBBAIGFU-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.75
Rot. Bonds5

About pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate

pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate (PubChem CID 46884834) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
PubChem CID46884834
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namepyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccncc1
InChIInChI=1S/C20H22N2O3/c1-16(23)22-13-5-10-20(22,14-17-6-3-2-4-7-17)19(24)25-15-18-8-11-21-12-9-18/h2-4,6-9,11-12H,5,10,13-15H2,1H3
InChIKeyYTXOFXGBBAIGFU-UHFFFAOYSA-N
XLogP2.75
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 46884615
benzyl 2-benzyl-1-(ethylcarbamoyl)pyrrolidine-2-carboxylate
CID 46884739
benzyl 1-acetyl-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 46884701
benzyl (2S)-2-benzyl-2-[[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 158177775
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23316670
2-(2-benzyl-1-methylpyrrolidine-2-carbonyl)oxyacetic acid
CID 67819839
dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
CID 22215050
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
(2R)-2-benzyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 159272717
2-O-benzyl 1-O-methyl 2-hydroxypiperidine-1,2-dicarboxylate
CID 139654801
(2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 71391116
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The IUPAC name of pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate (CID 46884834) is pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate is CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccncc1.
What is the InChIKey of pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The InChIKey is YTXOFXGBBAIGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-16(23)22-13-5-10-20(22,14-17-6-3-2-4-7-17)19(24)25-15-18-8-11-21-12-9-18/h2-4,6-9,11-12H,5,10,13-15H2,1H3.
What are the key properties of pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46884834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).