propyl 4-[4-(4-carbamoylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzoate

C21H27N3O5 — CID 42654543

IUPACpropyl 4-[4-(4-carbamoylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2CC(C(=O)N3CCC(C(N)=O)CC3)CC2=O)cc1
InChIInChI=1S/C21H27N3O5/c1-2-11-29-21(28)15-3-5-17(6-4-15)24-13-16(12-18(24)25)20(27)23-9-7-14(8-10-23)19(22)26/h3-6,14,16H,2,7-13H2,1H3,(H2,22,26)
InChIKeyABLBKHXCTUFMGD-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.33
Rot. Bonds6

About propyl 4-[4-(4-carbamoylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzoate

propyl 4-[4-(4-carbamoylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 42654543) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is propyl 4-[4-(4-carbamoylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[4-(4-carbamoylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzoate
PubChem CID42654543
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namepropyl 4-[4-(4-carbamoylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2CC(C(=O)N3CCC(C(N)=O)CC3)CC2=O)cc1
InChIInChI=1S/C21H27N3O5/c1-2-11-29-21(28)15-3-5-17(6-4-15)24-13-16(12-18(24)25)20(27)23-9-7-14(8-10-23)19(22)26/h3-6,14,16H,2,7-13H2,1H3,(H2,22,26)
InChIKeyABLBKHXCTUFMGD-UHFFFAOYSA-N
XLogP1.33
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 42534317
1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497629
(3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxamide
CID 99969292
1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 9388657
(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498067
[2-(4-chlorophenyl)-2-oxoethyl] 5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 3325491
[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498076
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride
CID 119518509
(3S)-1-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide
CID 9440802
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498085
1-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 42952813

Frequently Asked Questions

What is the IUPAC name of propyl 4-[4-(4-carbamoylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of propyl 4-[4-(4-carbamoylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzoate (CID 42654543) is propyl 4-[4-(4-carbamoylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for propyl 4-[4-(4-carbamoylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for propyl 4-[4-(4-carbamoylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzoate is CCCOC(=O)c1ccc(N2CC(C(=O)N3CCC(C(N)=O)CC3)CC2=O)cc1.
What is the InChIKey of propyl 4-[4-(4-carbamoylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is ABLBKHXCTUFMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-2-11-29-21(28)15-3-5-17(6-4-15)24-13-16(12-18(24)25)20(27)23-9-7-14(8-10-23)19(22)26/h3-6,14,16H,2,7-13H2,1H3,(H2,22,26).
What are the key properties of propyl 4-[4-(4-carbamoylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzoate?
propyl 4-[4-(4-carbamoylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 401.46 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[4-(4-carbamoylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 42654543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).