benzyl 1-acetyl-2-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate

C20H22N2O3 — CID 46884613

IUPACbenzyl 1-acetyl-2-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccncc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O3/c1-16(23)22-13-5-10-20(22,14-17-8-11-21-12-9-17)19(24)25-15-18-6-3-2-4-7-18/h2-4,6-9,11-12H,5,10,13-15H2,1H3
InChIKeyBCSIHUNVUSFRLY-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.75
Rot. Bonds5

About benzyl 1-acetyl-2-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate

benzyl 1-acetyl-2-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate (PubChem CID 46884613) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is benzyl 1-acetyl-2-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-2-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate
PubChem CID46884613
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namebenzyl 1-acetyl-2-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccncc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O3/c1-16(23)22-13-5-10-20(22,14-17-8-11-21-12-9-17)19(24)25-15-18-6-3-2-4-7-18/h2-4,6-9,11-12H,5,10,13-15H2,1H3
InChIKeyBCSIHUNVUSFRLY-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

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Related Compounds

Gpi-1046
CID 445501
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 3504
1-(3,3-Dimethyl-2-oxo-butyryl)-pyrrolidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 44365150
1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 44365152
1-(5-Benzoylamino-4-oxo-6-pyridin-3-yl-hexanoyl)-pyrrolidine-2-carboxylic acid benzyl ester
CID 44384730
Acetic acid phenethylcarbamoyl-pyridin-3-yl-methyl ester
CID 646182
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4783829
N-methyl-N-phenyl-2-[2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-pyrrol-1-yl]acetamide
CID 6619248
3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate
CID 12050237
3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate
CID 12050235
3-pyridin-3-ylpropyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 12050236
3-Pyridinecarboxylic acid, 2-(bis(2-((1,1-dimethyl-2-phenylethyl)methylamino)-2-oxoethyl)amino)ethyl ester, hydrochloride (1:1)
CID 201456

Frequently Asked Questions

What is the IUPAC name of benzyl 1-acetyl-2-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-acetyl-2-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate (CID 46884613) is benzyl 1-acetyl-2-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-2-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-acetyl-2-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate is CC(=O)N1CCCC1(Cc1ccncc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-acetyl-2-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate?
The InChIKey is BCSIHUNVUSFRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-16(23)22-13-5-10-20(22,14-17-8-11-21-12-9-17)19(24)25-15-18-6-3-2-4-7-18/h2-4,6-9,11-12H,5,10,13-15H2,1H3.
What are the key properties of benzyl 1-acetyl-2-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate?
benzyl 1-acetyl-2-(pyridin-4-ylmethyl)pyrrolidine-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 benzyl 1-acetyl-2-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 46884613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).