ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate

C12H20N2O3S — CID 168708224

IUPACethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CC(S)CC2=O)CC1
InChIInChI=1S/C12H20N2O3S/c1-2-17-12(16)13-5-3-9(4-6-13)14-8-10(18)7-11(14)15/h9-10,18H,2-8H2,1H3
InChIKeyDCNAYEHITONNAL-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.14
Rot. Bonds2

About ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate

ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate (PubChem CID 168708224) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate
PubChem CID168708224
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Nameethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CC(S)CC2=O)CC1
InChIInChI=1S/C12H20N2O3S/c1-2-17-12(16)13-5-3-9(4-6-13)14-8-10(18)7-11(14)15/h9-10,18H,2-8H2,1H3
InChIKeyDCNAYEHITONNAL-UHFFFAOYSA-N
XLogP1.14
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one
CID 168708103
ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168713733
ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 113185234
ethyl 4-[4-[methyl(phenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 113185227
ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 90567791
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 113185240
ethyl 4-[4-[(2-fluorophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 113185239
ethyl (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 94077568
ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 59403066
(3R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 42544015
propyl 4-sulfanylpiperidine-1-carboxylate
CID 142541970
ethyl 4-(4,5-diamino-2H-pyridin-1-yl)piperidine-1-carboxylate
CID 70202505

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate (CID 168708224) is ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CC(S)CC2=O)CC1.
What is the InChIKey of ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate?
The InChIKey is DCNAYEHITONNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-2-17-12(16)13-5-3-9(4-6-13)14-8-10(18)7-11(14)15/h9-10,18H,2-8H2,1H3.
What are the key properties of ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate?
ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate has a molecular weight of 272.37 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 168708224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).