ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate

C12H19FN2O5S — CID 168713733

IUPACethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CC(S(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C12H19FN2O5S/c1-2-20-12(17)14-5-3-9(4-6-14)15-8-10(7-11(15)16)21(13,18)19/h9-10H,2-8H2,1H3
InChIKeyLFXSRDIMNGIOQF-UHFFFAOYSA-N
MW322.36 g/mol
LogP0.51
Rot. Bonds3

About ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate

ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate (PubChem CID 168713733) has the molecular formula C12H19FN2O5S and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
PubChem CID168713733
Molecular FormulaC12H19FN2O5S
Molecular Weight322.36 g/mol
Exact Mass322.10
IUPAC Nameethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CC(S(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C12H19FN2O5S/c1-2-20-12(17)14-5-3-9(4-6-14)15-8-10(7-11(15)16)21(13,18)19/h9-10H,2-8H2,1H3
InChIKeyLFXSRDIMNGIOQF-UHFFFAOYSA-N
XLogP0.51
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate
CID 168708224
ethyl 4-fluorosulfonylpiperidine-1-carboxylate
CID 122236020
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 4-[4-[methyl(phenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 113185227
ethyl 4-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 113185234
ethyl 4-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 90567791
ethyl 4-(3-fluorosulfonylpyrrolidin-1-yl)-4-oxobutanoate
CID 165476773
ethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
CID 168713737
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate (CID 168713733) is ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CC(S(=O)(=O)F)CC2=O)CC1.
What is the InChIKey of ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate?
The InChIKey is LFXSRDIMNGIOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O5S/c1-2-20-12(17)14-5-3-9(4-6-14)15-8-10(7-11(15)16)21(13,18)19/h9-10H,2-8H2,1H3.
What are the key properties of ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate?
ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 168713733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).