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

C16H28FN3O5S — CID 168675082

IUPACtert-butyl 4-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCN2CC(CS(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C16H28FN3O5S/c1-16(2,3)25-15(22)19-7-4-18(5-8-19)6-9-20-11-13(10-14(20)21)12-26(17,23)24/h13H,4-12H2,1-3H3
InChIKeyQVMRFCHSINPFHC-UHFFFAOYSA-N
MW393.48 g/mol
LogP0.69
Rot. Bonds5

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

tert-butyl 4-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 168675082) has the molecular formula C16H28FN3O5S and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID168675082
Molecular FormulaC16H28FN3O5S
Molecular Weight393.48 g/mol
Exact Mass393.17
IUPAC Nametert-butyl 4-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCN2CC(CS(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C16H28FN3O5S/c1-16(2,3)25-15(22)19-7-4-18(5-8-19)6-9-20-11-13(10-14(20)21)12-26(17,23)24/h13H,4-12H2,1-3H3
InChIKeyQVMRFCHSINPFHC-UHFFFAOYSA-N
XLogP0.69
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperazine-1-carboxylate (CID 168675082) is tert-butyl 4-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCN2CC(CS(=O)(=O)F)CC2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is QVMRFCHSINPFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FN3O5S/c1-16(2,3)25-15(22)19-7-4-18(5-8-19)6-9-20-11-13(10-14(20)21)12-26(17,23)24/h13H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 168675082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).