(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid

C10H16FNO5S2 — CID 168674696

IUPAC(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H16FNO5S2/c1-10(2,18)8(9(14)15)12-4-6(3-7(12)13)5-19(11,16)17/h6,8,18H,3-5H2,1-2H3,(H,14,15)/t6?,8-/m1/s1
InChIKeyMCVGEUCLORUSRE-QFSRMBNQSA-N
MW313.37 g/mol
LogP0.30
Rot. Bonds5

About (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid

(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 168674696) has the molecular formula C10H16FNO5S2 and a molecular weight of 313.37 g/mol. Its IUPAC name is (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
PubChem CID168674696
Molecular FormulaC10H16FNO5S2
Molecular Weight313.37 g/mol
Exact Mass313.05
IUPAC Name(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H16FNO5S2/c1-10(2,18)8(9(14)15)12-4-6(3-7(12)13)5-19(11,16)17/h6,8,18H,3-5H2,1-2H3,(H,14,15)/t6?,8-/m1/s1
InChIKeyMCVGEUCLORUSRE-QFSRMBNQSA-N
XLogP0.30
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
CID 168658757
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-hydroxypropanoic acid
CID 168674925
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168674669
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674814
(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168675162
(3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168674692
(2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid
CID 168686833
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid
CID 168675018
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid
CID 168675038
(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
(1-butan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168674784

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid (CID 168674696) is (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid is CC(C)(S)[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is MCVGEUCLORUSRE-QFSRMBNQSA-N. The full InChI is InChI=1S/C10H16FNO5S2/c1-10(2,18)8(9(14)15)12-4-6(3-7(12)13)5-19(11,16)17/h6,8,18H,3-5H2,1-2H3,(H,14,15)/t6?,8-/m1/s1.
What are the key properties of (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid?
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 313.37 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 168674696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).