(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid

C9H12FNO5S — CID 168713067

IUPAC(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H12FNO5S/c1-2-3-7(9(13)14)11-5-6(4-8(11)12)17(10,15)16/h2,6-7H,1,3-5H2,(H,13,14)/t6?,7-/m0/s1
InChIKeyRFOXJBNGYZODGA-MLWJPKLSSA-N
MW265.26 g/mol
LogP-0.08
Rot. Bonds5

About (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid

(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid (PubChem CID 168713067) has the molecular formula C9H12FNO5S and a molecular weight of 265.26 g/mol. Its IUPAC name is (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
PubChem CID168713067
Molecular FormulaC9H12FNO5S
Molecular Weight265.26 g/mol
Exact Mass265.04
IUPAC Name(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H12FNO5S/c1-2-3-7(9(13)14)11-5-6(4-8(11)12)17(10,15)16/h2,6-7H,1,3-5H2,(H,13,14)/t6?,7-/m0/s1
InChIKeyRFOXJBNGYZODGA-MLWJPKLSSA-N
XLogP-0.08
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxybutanoic acid
CID 168713395
(2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
CID 168683478
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid
CID 168713039
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxy-5-oxopentanoic acid
CID 168713239
3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168713336
(2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168713423
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
CID 168704231
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168713114
(2S,3S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-hydroxybutanoic acid
CID 168713040
3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid
CID 168713105
2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168713291
2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-(4-methoxyphenyl)acetic acid
CID 168713247

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid?
The IUPAC name of (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid (CID 168713067) is (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid.
What is the SMILES notation for (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid?
The canonical SMILES for (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid is C=CC[C@@H](C(=O)O)N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid?
The InChIKey is RFOXJBNGYZODGA-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H12FNO5S/c1-2-3-7(9(13)14)11-5-6(4-8(11)12)17(10,15)16/h2,6-7H,1,3-5H2,(H,13,14)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid?
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid has a molecular weight of 265.26 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid is sourced from PubChem (CID 168713067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).