(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid

C10H16FNO5S2 — CID 168674852

IUPAC(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H16FNO5S2/c1-18-3-2-8(10(14)15)12-5-7(4-9(12)13)6-19(11,16)17/h7-8H,2-6H2,1H3,(H,14,15)/t7?,8-/m0/s1
InChIKeySXECPPIWZXSZSK-MQWKRIRWSA-N
MW313.37 g/mol
LogP0.34
Rot. Bonds7

About (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid

(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid (PubChem CID 168674852) has the molecular formula C10H16FNO5S2 and a molecular weight of 313.37 g/mol. Its IUPAC name is (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid
PubChem CID168674852
Molecular FormulaC10H16FNO5S2
Molecular Weight313.37 g/mol
Exact Mass313.05
IUPAC Name(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H16FNO5S2/c1-18-3-2-8(10(14)15)12-5-7(4-9(12)13)6-19(11,16)17/h7-8H,2-6H2,1H3,(H,14,15)/t7?,8-/m0/s1
InChIKeySXECPPIWZXSZSK-MQWKRIRWSA-N
XLogP0.34
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-Acetylsulfanyl-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 44373285
2-[4-(Fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid
CID 168674628
(2S,3S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid
CID 168674629
(2R,3S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid
CID 168674631
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfinylbutanoic acid
CID 168674635
2-[4-(Fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-ynoic acid
CID 168674660
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-ynoic acid
CID 168674661
2-[4-(Fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674665
2-[4-(Fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 168674666
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 168674694
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
CID 168674696
2-[4-(Fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid
CID 168674697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid (CID 168674852) is (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid is CSCC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid?
The InChIKey is SXECPPIWZXSZSK-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H16FNO5S2/c1-18-3-2-8(10(14)15)12-5-7(4-9(12)13)6-19(11,16)17/h7-8H,2-6H2,1H3,(H,14,15)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid?
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid has a molecular weight of 313.37 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 168674852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).