tert-butyl N-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate

C16H27FN2O5S — CID 168674621

IUPACtert-butyl N-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCC1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C16H27FN2O5S/c1-16(2,3)24-15(21)18-12-6-4-5-7-13(12)19-9-11(8-14(19)20)10-25(17,22)23/h11-13H,4-10H2,1-3H3,(H,18,21)
InChIKeyNQWYOYBBSHTERD-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.97
Rot. Bonds4

About tert-butyl N-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate

tert-butyl N-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate (PubChem CID 168674621) has the molecular formula C16H27FN2O5S and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate
PubChem CID168674621
Molecular FormulaC16H27FN2O5S
Molecular Weight378.47 g/mol
Exact Mass378.16
IUPAC Nametert-butyl N-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCC1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C16H27FN2O5S/c1-16(2,3)24-15(21)18-12-6-4-5-7-13(12)19-9-11(8-14(19)20)10-25(17,22)23/h11-13H,4-10H2,1-3H3,(H,18,21)
InChIKeyNQWYOYBBSHTERD-UHFFFAOYSA-N
XLogP1.97
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate (CID 168674621) is tert-butyl N-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCCC1N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of tert-butyl N-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate?
The InChIKey is NQWYOYBBSHTERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O5S/c1-16(2,3)24-15(21)18-12-6-4-5-7-13(12)19-9-11(8-14(19)20)10-25(17,22)23/h11-13H,4-10H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate?
tert-butyl N-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate has a molecular weight of 378.47 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 168674621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).