tert-butyl N-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]-N-methylcarbamate

C14H25FN2O5S — CID 168675048

IUPACtert-butyl N-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]-N-methylcarbamate
SMILESCN(CCCN1CC(CS(=O)(=O)F)CC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25FN2O5S/c1-14(2,3)22-13(19)16(4)6-5-7-17-9-11(8-12(17)18)10-23(15,20)21/h11H,5-10H2,1-4H3
InChIKeyIFKBMIKSVZUDEJ-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.39
Rot. Bonds6

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

tert-butyl N-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]-N-methylcarbamate (PubChem CID 168675048) has the molecular formula C14H25FN2O5S and a molecular weight of 352.43 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]-N-methylcarbamate
PubChem CID168675048
Molecular FormulaC14H25FN2O5S
Molecular Weight352.43 g/mol
Exact Mass352.15
IUPAC Nametert-butyl N-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]-N-methylcarbamate
SMILESCN(CCCN1CC(CS(=O)(=O)F)CC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25FN2O5S/c1-14(2,3)22-13(19)16(4)6-5-7-17-9-11(8-12(17)18)10-23(15,20)21/h11H,5-10H2,1-4H3
InChIKeyIFKBMIKSVZUDEJ-UHFFFAOYSA-N
XLogP1.39
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 3-(fluorosulfonyl)pyrrolidine-1-carboxylate
CID 131368720
Tert-butyl 3-[(fluorosulfonyl)methyl]pyrrolidine-1-carboxylate
CID 122163667
tert-butyl (3R)-3-(fluorosulfonylmethyl)pyrrolidine-1-carboxylate
CID 124298463
tert-butyl (3S)-3-(fluorosulfonylmethyl)pyrrolidine-1-carboxylate
CID 124298464
rac-1-tert-butyl 3-methyl (3R,4R)-4-(fluorosulfonyl)pyrrolidine-1,3-dicarboxylate, trans
CID 132350880
1-Tert-butyl 3-methyl 4-(fluorosulfonyl)pyrrolidine-1,3-dicarboxylate
CID 165882307
tert-butyl (3S)-3-(fluorosulfonyl)pyrrolidine-1-carboxylate
CID 165984910
Tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168674671
tert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168674672
Tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 168674673
Tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate
CID 168674674
tert-butyl (3R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 168674675

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]-N-methylcarbamate (CID 168675048) is tert-butyl N-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]-N-methylcarbamate is CN(CCCN1CC(CS(=O)(=O)F)CC1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]-N-methylcarbamate?
The InChIKey is IFKBMIKSVZUDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25FN2O5S/c1-14(2,3)22-13(19)16(4)6-5-7-17-9-11(8-12(17)18)10-23(15,20)21/h11H,5-10H2,1-4H3.
What are the key properties of tert-butyl N-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]-N-methylcarbamate?
tert-butyl N-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]-N-methylcarbamate has a molecular weight of 352.43 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propyl]-N-methylcarbamate is sourced from PubChem (CID 168675048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).