(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C12H20FNO6S — CID 168674693

IUPAC(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H20FNO6S/c1-12(2,3)20-6-9(11(16)17)14-5-8(4-10(14)15)7-21(13,18)19/h8-9H,4-7H2,1-3H3,(H,16,17)/t8?,9-/m0/s1
InChIKeyNWWOJUFSSHTCRF-GKAPJAKFSA-N
MW325.36 g/mol
LogP0.40
Rot. Bonds6

About (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 168674693) has the molecular formula C12H20FNO6S and a molecular weight of 325.36 g/mol. Its IUPAC name is (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID168674693
Molecular FormulaC12H20FNO6S
Molecular Weight325.36 g/mol
Exact Mass325.10
IUPAC Name(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H20FNO6S/c1-12(2,3)20-6-9(11(16)17)14-5-8(4-10(14)15)7-21(13,18)19/h8-9H,4-7H2,1-3H3,(H,16,17)/t8?,9-/m0/s1
InChIKeyNWWOJUFSSHTCRF-GKAPJAKFSA-N
XLogP0.40
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 168674693) is (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OC[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]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is NWWOJUFSSHTCRF-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H20FNO6S/c1-12(2,3)20-6-9(11(16)17)14-5-8(4-10(14)15)7-21(13,18)19/h8-9H,4-7H2,1-3H3,(H,16,17)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 325.36 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 168674693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).