tert-butyl 4-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]piperazine-1-carboxylate

C17H30FN3O5S — CID 168675081

IUPACtert-butyl 4-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCN2CC(CS(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C17H30FN3O5S/c1-17(2,3)26-16(23)20-9-7-19(8-10-20)5-4-6-21-12-14(11-15(21)22)13-27(18,24)25/h14H,4-13H2,1-3H3
InChIKeyOMWLMIVBQOFFIF-UHFFFAOYSA-N
MW407.51 g/mol
LogP1.08
Rot. Bonds6

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

tert-butyl 4-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]piperazine-1-carboxylate (PubChem CID 168675081) has the molecular formula C17H30FN3O5S and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]piperazine-1-carboxylate
PubChem CID168675081
Molecular FormulaC17H30FN3O5S
Molecular Weight407.51 g/mol
Exact Mass407.19
IUPAC Nametert-butyl 4-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCN2CC(CS(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C17H30FN3O5S/c1-17(2,3)26-16(23)20-9-7-19(8-10-20)5-4-6-21-12-14(11-15(21)22)13-27(18,24)25/h14H,4-13H2,1-3H3
InChIKeyOMWLMIVBQOFFIF-UHFFFAOYSA-N
XLogP1.08
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]piperazine-1-carboxylate (CID 168675081) is tert-butyl 4-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCN2CC(CS(=O)(=O)F)CC2=O)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]piperazine-1-carboxylate?
The InChIKey is OMWLMIVBQOFFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30FN3O5S/c1-17(2,3)26-16(23)20-9-7-19(8-10-20)5-4-6-21-12-14(11-15(21)22)13-27(18,24)25/h14H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]piperazine-1-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 168675081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).