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

C14H24FNO4 — CID 118102834

IUPAC3-[4-fluoro-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CC(F)C(C)(C)C1CCC(=O)O
InChIInChI=1S/C14H24FNO4/c1-13(2,3)20-12(19)16-8-9(15)14(4,5)10(16)6-7-11(17)18/h9-10H,6-8H2,1-5H3,(H,17,18)
InChIKeySFGGIZYDWKUXGX-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.83
Rot. Bonds3

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

3-[4-fluoro-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid (PubChem CID 118102834) has the molecular formula C14H24FNO4 and a molecular weight of 289.35 g/mol. Its IUPAC name is 3-[4-fluoro-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
PubChem CID118102834
Molecular FormulaC14H24FNO4
Molecular Weight289.35 g/mol
Exact Mass289.17
IUPAC Name3-[4-fluoro-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CC(F)C(C)(C)C1CCC(=O)O
InChIInChI=1S/C14H24FNO4/c1-13(2,3)20-12(19)16-8-9(15)14(4,5)10(16)6-7-11(17)18/h9-10H,6-8H2,1-5H3,(H,17,18)
InChIKeySFGGIZYDWKUXGX-UHFFFAOYSA-N
XLogP2.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-fluoro-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid with MolForge

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Related Compounds

3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid
CID 53425042
3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
CID 10635974
(2S,4R)-4-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 10611281
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 14011210
tert-butyl (2R)-2-(2-hydroxyethyl)azetidine-1-carboxylate
CID 58617998
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazinan-2-yl]pentanoic acid
CID 58750922
3-[(2S,3S)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 11845237

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[4-fluoro-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid (CID 118102834) is 3-[4-fluoro-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-fluoro-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[4-fluoro-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid is CC(C)(C)OC(=O)N1CC(F)C(C)(C)C1CCC(=O)O.
What is the InChIKey of 3-[4-fluoro-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is SFGGIZYDWKUXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FNO4/c1-13(2,3)20-12(19)16-8-9(15)14(4,5)10(16)6-7-11(17)18/h9-10H,6-8H2,1-5H3,(H,17,18).
What are the key properties of 3-[4-fluoro-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
3-[4-fluoro-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 289.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 118102834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).