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

C10H14FNO5S — CID 168674663

IUPAC(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H14FNO5S/c1-2-3-8(10(14)15)12-5-7(4-9(12)13)6-18(11,16)17/h2,7-8H,1,3-6H2,(H,14,15)/t7?,8-/m0/s1
InChIKeyCQPZAZKNIFMKAV-MQWKRIRWSA-N
MW279.29 g/mol
LogP0.16
Rot. Bonds6

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

(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid (PubChem CID 168674663) has the molecular formula C10H14FNO5S and a molecular weight of 279.29 g/mol. Its IUPAC name is (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid
PubChem CID168674663
Molecular FormulaC10H14FNO5S
Molecular Weight279.29 g/mol
Exact Mass279.06
IUPAC Name(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H14FNO5S/c1-2-3-8(10(14)15)12-5-7(4-9(12)13)6-18(11,16)17/h2,7-8H,1,3-6H2,(H,14,15)/t7?,8-/m0/s1
InChIKeyCQPZAZKNIFMKAV-MQWKRIRWSA-N
XLogP0.16
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid?
The IUPAC name of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid (CID 168674663) is (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-enoic 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-enoic acid?
The InChIKey is CQPZAZKNIFMKAV-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H14FNO5S/c1-2-3-8(10(14)15)12-5-7(4-9(12)13)6-18(11,16)17/h2,7-8H,1,3-6H2,(H,14,15)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid?
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid has a molecular weight of 279.29 g/mol, XLogP of 0.16, 6 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-enoic acid is sourced from PubChem (CID 168674663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).