tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylpiperidine-1-carboxylate

C17H29FN2O5S — CID 168674670

IUPACtert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(CS(=O)(=O)F)CC2=O)C(C)(C)C1
InChIInChI=1S/C17H29FN2O5S/c1-16(2,3)25-15(22)19-7-6-13(17(4,5)11-19)20-9-12(8-14(20)21)10-26(18,23)24/h12-13H,6-11H2,1-5H3
InChIKeyYDNANIPJLUOYNS-UHFFFAOYSA-N
MW392.49 g/mol
LogP2.17
Rot. Bonds3

About tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylpiperidine-1-carboxylate

tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylpiperidine-1-carboxylate (PubChem CID 168674670) has the molecular formula C17H29FN2O5S and a molecular weight of 392.49 g/mol. Its IUPAC name is tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylpiperidine-1-carboxylate
PubChem CID168674670
Molecular FormulaC17H29FN2O5S
Molecular Weight392.49 g/mol
Exact Mass392.18
IUPAC Nametert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(CS(=O)(=O)F)CC2=O)C(C)(C)C1
InChIInChI=1S/C17H29FN2O5S/c1-16(2,3)25-15(22)19-7-6-13(17(4,5)11-19)20-9-12(8-14(20)21)10-26(18,23)24/h12-13H,6-11H2,1-5H3
InChIKeyYDNANIPJLUOYNS-UHFFFAOYSA-N
XLogP2.17
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylpiperidine-1-carboxylate (CID 168674670) is tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC(CS(=O)(=O)F)CC2=O)C(C)(C)C1.
What is the InChIKey of tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylpiperidine-1-carboxylate?
The InChIKey is YDNANIPJLUOYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN2O5S/c1-16(2,3)25-15(22)19-7-6-13(17(4,5)11-19)20-9-12(8-14(20)21)10-26(18,23)24/h12-13H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylpiperidine-1-carboxylate?
tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylpiperidine-1-carboxylate has a molecular weight of 392.49 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 168674670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).