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

C10H12FNO5S — CID 168674661

IUPAC(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-ynoic acid
SMILESC#CC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H12FNO5S/c1-2-3-8(10(14)15)12-5-7(4-9(12)13)6-18(11,16)17/h1,7-8H,3-6H2,(H,14,15)/t7?,8-/m0/s1
InChIKeyIHKHPTQXFHHSNI-MQWKRIRWSA-N
MW277.27 g/mol
LogP-0.39
Rot. Bonds5

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

(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-ynoic acid (PubChem CID 168674661) has the molecular formula C10H12FNO5S and a molecular weight of 277.27 g/mol. Its IUPAC name is (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-ynoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-ynoic acid
PubChem CID168674661
Molecular FormulaC10H12FNO5S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-ynoic acid
SMILESC#CC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H12FNO5S/c1-2-3-8(10(14)15)12-5-7(4-9(12)13)6-18(11,16)17/h1,7-8H,3-6H2,(H,14,15)/t7?,8-/m0/s1
InChIKeyIHKHPTQXFHHSNI-MQWKRIRWSA-N
XLogP-0.39
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-[4-(Fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylpentanoic acid
CID 168674704
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylpentanoic acid
CID 168674708

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-ynoic acid?
The IUPAC name of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-ynoic acid (CID 168674661) is (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-ynoic acid.
What is the SMILES notation for (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-ynoic acid?
The canonical SMILES for (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-ynoic acid is C#CC[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]pent-4-ynoic acid?
The InChIKey is IHKHPTQXFHHSNI-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H12FNO5S/c1-2-3-8(10(14)15)12-5-7(4-9(12)13)6-18(11,16)17/h1,7-8H,3-6H2,(H,14,15)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-ynoic acid?
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-ynoic acid has a molecular weight of 277.27 g/mol, XLogP of -0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-ynoic acid is sourced from PubChem (CID 168674661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).