(2S)-5-ethoxy-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid

C12H18FNO7S — CID 168674822

IUPAC(2S)-5-ethoxy-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H18FNO7S/c1-2-21-11(16)4-3-9(12(17)18)14-6-8(5-10(14)15)7-22(13,19)20/h8-9H,2-7H2,1H3,(H,17,18)/t8?,9-/m0/s1
InChIKeyDLQMJOPKNCTSKA-GKAPJAKFSA-N
MW339.34 g/mol
LogP-0.07
Rot. Bonds8

About (2S)-5-ethoxy-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid

(2S)-5-ethoxy-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 168674822) has the molecular formula C12H18FNO7S and a molecular weight of 339.34 g/mol. Its IUPAC name is (2S)-5-ethoxy-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-ethoxy-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID168674822
Molecular FormulaC12H18FNO7S
Molecular Weight339.34 g/mol
Exact Mass339.08
IUPAC Name(2S)-5-ethoxy-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H18FNO7S/c1-2-21-11(16)4-3-9(12(17)18)14-6-8(5-10(14)15)7-22(13,19)20/h8-9H,2-7H2,1H3,(H,17,18)/t8?,9-/m0/s1
InChIKeyDLQMJOPKNCTSKA-GKAPJAKFSA-N
XLogP-0.07
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-ethoxy-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-ethoxy-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid (CID 168674822) is (2S)-5-ethoxy-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-ethoxy-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-ethoxy-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid is CCOC(=O)CC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of (2S)-5-ethoxy-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is DLQMJOPKNCTSKA-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H18FNO7S/c1-2-21-11(16)4-3-9(12(17)18)14-6-8(5-10(14)15)7-22(13,19)20/h8-9H,2-7H2,1H3,(H,17,18)/t8?,9-/m0/s1.
What are the key properties of (2S)-5-ethoxy-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid?
(2S)-5-ethoxy-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 339.34 g/mol, XLogP of -0.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-ethoxy-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 168674822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).