2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[hydroxy(methyl)phosphoryl]butanoic acid

C10H17FNO7PS — CID 168674634

IUPAC2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[hydroxy(methyl)phosphoryl]butanoic acid
SMILESCP(=O)(O)CCC(C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H17FNO7PS/c1-20(16,17)3-2-8(10(14)15)12-5-7(4-9(12)13)6-21(11,18)19/h7-8H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyHTQQOEHHCWQQLT-UHFFFAOYSA-N
MW345.29 g/mol
LogP-0.12
Rot. Bonds7

About 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[hydroxy(methyl)phosphoryl]butanoic acid

2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[hydroxy(methyl)phosphoryl]butanoic acid (PubChem CID 168674634) has the molecular formula C10H17FNO7PS and a molecular weight of 345.29 g/mol. Its IUPAC name is 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[hydroxy(methyl)phosphoryl]butanoic acid.

Molecular Properties

Compound Name2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[hydroxy(methyl)phosphoryl]butanoic acid
PubChem CID168674634
Molecular FormulaC10H17FNO7PS
Molecular Weight345.29 g/mol
Exact Mass345.04
IUPAC Name2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[hydroxy(methyl)phosphoryl]butanoic acid
SMILESCP(=O)(O)CCC(C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H17FNO7PS/c1-20(16,17)3-2-8(10(14)15)12-5-7(4-9(12)13)6-21(11,18)19/h7-8H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyHTQQOEHHCWQQLT-UHFFFAOYSA-N
XLogP-0.12
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid
CID 168674710
2-[4-(Fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]butanoic acid
CID 168674782
2-[4-(Fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
CID 168674801
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
CID 168674816
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]butanoic acid
CID 168674826
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674854
2-(4-Fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 168713038

Frequently Asked Questions

What is the IUPAC name of 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[hydroxy(methyl)phosphoryl]butanoic acid?
The IUPAC name of 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[hydroxy(methyl)phosphoryl]butanoic acid (CID 168674634) is 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[hydroxy(methyl)phosphoryl]butanoic acid.
What is the SMILES notation for 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[hydroxy(methyl)phosphoryl]butanoic acid?
The canonical SMILES for 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[hydroxy(methyl)phosphoryl]butanoic acid is CP(=O)(O)CCC(C(=O)O)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[hydroxy(methyl)phosphoryl]butanoic acid?
The InChIKey is HTQQOEHHCWQQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FNO7PS/c1-20(16,17)3-2-8(10(14)15)12-5-7(4-9(12)13)6-21(11,18)19/h7-8H,2-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[hydroxy(methyl)phosphoryl]butanoic acid?
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[hydroxy(methyl)phosphoryl]butanoic acid has a molecular weight of 345.29 g/mol, XLogP of -0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[hydroxy(methyl)phosphoryl]butanoic acid is sourced from PubChem (CID 168674634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).