(3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C13H20FNO7S — CID 168674692

IUPAC(3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CC(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H20FNO7S/c1-13(2,3)22-12(19)9(5-11(17)18)15-6-8(4-10(15)16)7-23(14,20)21/h8-9H,4-7H2,1-3H3,(H,17,18)/t8?,9-/m0/s1
InChIKeyTZMXJTLXTVNPAV-GKAPJAKFSA-N
MW353.37 g/mol
LogP0.32
Rot. Bonds6

About (3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 168674692) has the molecular formula C13H20FNO7S and a molecular weight of 353.37 g/mol. Its IUPAC name is (3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID168674692
Molecular FormulaC13H20FNO7S
Molecular Weight353.37 g/mol
Exact Mass353.09
IUPAC Name(3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CC(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H20FNO7S/c1-13(2,3)22-12(19)9(5-11(17)18)15-6-8(4-10(15)16)7-23(14,20)21/h8-9H,4-7H2,1-3H3,(H,17,18)/t8?,9-/m0/s1
InChIKeyTZMXJTLXTVNPAV-GKAPJAKFSA-N
XLogP0.32
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168674669
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
CID 168674696
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-hydroxypropanoic acid
CID 168674925
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid
CID 168675018
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674814
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanedioic acid
CID 168680383
(2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674998
6-amino-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674969
(2S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168674691
methyl (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168674837
tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate
CID 22387022
(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168675162

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 168674692) is (3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)[C@H](CC(=O)O)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of (3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is TZMXJTLXTVNPAV-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H20FNO7S/c1-13(2,3)22-12(19)9(5-11(17)18)15-6-8(4-10(15)16)7-23(14,20)21/h8-9H,4-7H2,1-3H3,(H,17,18)/t8?,9-/m0/s1.
What are the key properties of (3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 353.37 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 168674692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).