tert-butyl N-[6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate

C16H29FN2O5S — CID 168675085

IUPACtert-butyl N-[6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCN1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C16H29FN2O5S/c1-16(2,3)24-15(21)18-8-6-4-5-7-9-19-11-13(10-14(19)20)12-25(17,22)23/h13H,4-12H2,1-3H3,(H,18,21)
InChIKeyYMVGAZQZENISFJ-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.22
Rot. Bonds9

About tert-butyl N-[6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate

tert-butyl N-[6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate (PubChem CID 168675085) has the molecular formula C16H29FN2O5S and a molecular weight of 380.48 g/mol. Its IUPAC name is tert-butyl N-[6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
PubChem CID168675085
Molecular FormulaC16H29FN2O5S
Molecular Weight380.48 g/mol
Exact Mass380.18
IUPAC Nametert-butyl N-[6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCN1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C16H29FN2O5S/c1-16(2,3)24-15(21)18-8-6-4-5-7-9-19-11-13(10-14(19)20)12-25(17,22)23/h13H,4-12H2,1-3H3,(H,18,21)
InChIKeyYMVGAZQZENISFJ-UHFFFAOYSA-N
XLogP2.22
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate (CID 168675085) is tert-butyl N-[6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCN1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of tert-butyl N-[6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate?
The InChIKey is YMVGAZQZENISFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FN2O5S/c1-16(2,3)24-15(21)18-8-6-4-5-7-9-19-11-13(10-14(19)20)12-25(17,22)23/h13H,4-12H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate?
tert-butyl N-[6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate has a molecular weight of 380.48 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate is sourced from PubChem (CID 168675085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).