3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid

C12H20FNO4 — CID 123904919

IUPAC3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CC(F)CC1CCC(=O)O
InChIInChI=1S/C12H20FNO4/c1-12(2,3)18-11(17)14-7-8(13)6-9(14)4-5-10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyJLRWDYJFSCTRNT-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.20
Rot. Bonds3

About 3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid

3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid (PubChem CID 123904919) has the molecular formula C12H20FNO4 and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
PubChem CID123904919
Molecular FormulaC12H20FNO4
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Name3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CC(F)CC1CCC(=O)O
InChIInChI=1S/C12H20FNO4/c1-12(2,3)18-11(17)14-7-8(13)6-9(14)4-5-10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyJLRWDYJFSCTRNT-UHFFFAOYSA-N
XLogP2.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid (CID 123904919) is 3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid is CC(C)(C)OC(=O)N1CC(F)CC1CCC(=O)O.
What is the InChIKey of 3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is JLRWDYJFSCTRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO4/c1-12(2,3)18-11(17)14-7-8(13)6-9(14)4-5-10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 261.29 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 123904919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).