[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate

C21H22N2O4S — CID 134003228

IUPAC[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
SMILESO=C(Oc1ccc(N2CCCC2=O)cc1)C1CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C21H22N2O4S/c24-19-6-2-12-23(19)16-7-9-17(10-8-16)27-21(26)15-4-1-11-22(14-15)20(25)18-5-3-13-28-18/h3,5,7-10,13,15H,1-2,4,6,11-12,14H2
InChIKeyIWYURCWFLPEPDP-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.33
Rot. Bonds4

About [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate

[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate (PubChem CID 134003228) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
PubChem CID134003228
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
SMILESO=C(Oc1ccc(N2CCCC2=O)cc1)C1CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C21H22N2O4S/c24-19-6-2-12-23(19)16-7-9-17(10-8-16)27-21(26)15-4-1-11-22(14-15)20(25)18-5-3-13-28-18/h3,5,7-10,13,15H,1-2,4,6,11-12,14H2
InChIKeyIWYURCWFLPEPDP-UHFFFAOYSA-N
XLogP3.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-(thiophene-2-carbonylamino)propanoate
CID 35545606
(4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55558967
(4-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27844069
[4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 34752632
[4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopiperidin-1-yl)benzoate
CID 32981938
ethyl 1-[1-(thiophene-2-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate
CID 90510988
[2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55556918
(4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55556702
[1-(carbamoylamino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55557016
[4-(tetrazol-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 39964664
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate (CID 134003228) is [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate is O=C(Oc1ccc(N2CCCC2=O)cc1)C1CCCN(C(=O)c2cccs2)C1.
What is the InChIKey of [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is IWYURCWFLPEPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-19-6-2-12-23(19)16-7-9-17(10-8-16)27-21(26)15-4-1-11-22(14-15)20(25)18-5-3-13-28-18/h3,5,7-10,13,15H,1-2,4,6,11-12,14H2.
What are the key properties of [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 134003228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).