ethyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

C13H21FN2O5S — CID 168675329

IUPACethyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CC(CS(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C13H21FN2O5S/c1-2-21-13(18)15-5-3-11(4-6-15)16-8-10(7-12(16)17)9-22(14,19)20/h10-11H,2-9H2,1H3
InChIKeyDHVDEZMTBKBZRD-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.76
Rot. Bonds4

About ethyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 168675329) has the molecular formula C13H21FN2O5S and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID168675329
Molecular FormulaC13H21FN2O5S
Molecular Weight336.39 g/mol
Exact Mass336.12
IUPAC Nameethyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CC(CS(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C13H21FN2O5S/c1-2-21-13(18)15-5-3-11(4-6-15)16-8-10(7-12(16)17)9-22(14,19)20/h10-11H,2-9H2,1H3
InChIKeyDHVDEZMTBKBZRD-UHFFFAOYSA-N
XLogP0.76
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (CID 168675329) is ethyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CC(CS(=O)(=O)F)CC2=O)CC1.
What is the InChIKey of ethyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is DHVDEZMTBKBZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O5S/c1-2-21-13(18)15-5-3-11(4-6-15)16-8-10(7-12(16)17)9-22(14,19)20/h10-11H,2-9H2,1H3.
What are the key properties of ethyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168675329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).