ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

C21H29N3O4 — CID 113185234

IUPACethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)CC1
InChIInChI=1S/C21H29N3O4/c1-4-28-21(27)23-10-8-17(9-11-23)24-13-16(12-18(24)25)20(26)22-19-14(2)6-5-7-15(19)3/h5-7,16-17H,4,8-13H2,1-3H3,(H,22,26)
InChIKeyUPLISBMODXOAIZ-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.71
Rot. Bonds4

About ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 113185234) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID113185234
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nameethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)CC1
InChIInChI=1S/C21H29N3O4/c1-4-28-21(27)23-10-8-17(9-11-23)24-13-16(12-18(24)25)20(26)22-19-14(2)6-5-7-15(19)3/h5-7,16-17H,4,8-13H2,1-3H3,(H,22,26)
InChIKeyUPLISBMODXOAIZ-UHFFFAOYSA-N
XLogP2.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-[(2-fluorophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 113185239
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 113185240
ethyl 4-[4-[methyl(phenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 113185227
ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate
CID 168708224
ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 90567791
(3R)-1-cyclohexyl-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40822798
(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30244943
(3S)-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 680417
ethyl 4-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 113185977
ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168713733
(3R)-N-(2,6-dimethylphenyl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9005185
(3S)-N-(2,6-dimethylphenyl)-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 9005100

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (CID 113185234) is ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)CC1.
What is the InChIKey of ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is UPLISBMODXOAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-4-28-21(27)23-10-8-17(9-11-23)24-13-16(12-18(24)25)20(26)22-19-14(2)6-5-7-15(19)3/h5-7,16-17H,4,8-13H2,1-3H3,(H,22,26).
What are the key properties of ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 113185234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).