tert-butyl 3-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate

C17H29FN2O5S — CID 168674679

IUPACtert-butyl 3-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCN2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C17H29FN2O5S/c1-17(2,3)25-16(22)20-7-4-5-13(10-20)6-8-19-11-14(9-15(19)21)12-26(18,23)24/h13-14H,4-12H2,1-3H3
InChIKeyHJWVTEHMYGNLOM-UHFFFAOYSA-N
MW392.49 g/mol
LogP2.17
Rot. Bonds5

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

tert-butyl 3-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 168674679) has the molecular formula C17H29FN2O5S and a molecular weight of 392.49 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID168674679
Molecular FormulaC17H29FN2O5S
Molecular Weight392.49 g/mol
Exact Mass392.18
IUPAC Nametert-butyl 3-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCN2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C17H29FN2O5S/c1-17(2,3)25-16(22)20-7-4-5-13(10-20)6-8-19-11-14(9-15(19)21)12-26(18,23)24/h13-14H,4-12H2,1-3H3
InChIKeyHJWVTEHMYGNLOM-UHFFFAOYSA-N
XLogP2.17
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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 3-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate (CID 168674679) is tert-butyl 3-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCN2CC(CS(=O)(=O)F)CC2=O)C1.
What is the InChIKey of tert-butyl 3-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is HJWVTEHMYGNLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN2O5S/c1-17(2,3)25-16(22)20-7-4-5-13(10-20)6-8-19-11-14(9-15(19)21)12-26(18,23)24/h13-14H,4-12H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 392.49 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 168674679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).