2-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl-2-methylpropanoic acid

C8H14FNO3S — CID 70897107

IUPAC2-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)N1CC[C@@H](F)C1
InChIInChI=1S/C8H14FNO3S/c1-8(2,7(11)12)14(13)10-4-3-6(9)5-10/h6H,3-5H2,1-2H3,(H,11,12)/t6-,14?/m1/s1
InChIKeyFGNUMVSWPCRLQZ-NFSFSXTOSA-N
MW223.27 g/mol
LogP0.56
Rot. Bonds3

About 2-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl-2-methylpropanoic acid

2-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl-2-methylpropanoic acid (PubChem CID 70897107) has the molecular formula C8H14FNO3S and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl-2-methylpropanoic acid
PubChem CID70897107
Molecular FormulaC8H14FNO3S
Molecular Weight223.27 g/mol
Exact Mass223.07
IUPAC Name2-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)N1CC[C@@H](F)C1
InChIInChI=1S/C8H14FNO3S/c1-8(2,7(11)12)14(13)10-4-3-6(9)5-10/h6H,3-5H2,1-2H3,(H,11,12)/t6-,14?/m1/s1
InChIKeyFGNUMVSWPCRLQZ-NFSFSXTOSA-N
XLogP0.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl-2-methylpropanoic acid?
The IUPAC name of 2-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl-2-methylpropanoic acid (CID 70897107) is 2-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl-2-methylpropanoic acid?
The canonical SMILES for 2-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl-2-methylpropanoic acid is CC(C)(C(=O)O)S(=O)N1CC[C@@H](F)C1.
What is the InChIKey of 2-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl-2-methylpropanoic acid?
The InChIKey is FGNUMVSWPCRLQZ-NFSFSXTOSA-N. The full InChI is InChI=1S/C8H14FNO3S/c1-8(2,7(11)12)14(13)10-4-3-6(9)5-10/h6H,3-5H2,1-2H3,(H,11,12)/t6-,14?/m1/s1.
What are the key properties of 2-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl-2-methylpropanoic acid?
2-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl-2-methylpropanoic acid has a molecular weight of 223.27 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl-2-methylpropanoic acid is sourced from PubChem (CID 70897107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).