4-butyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C14H24FNO4 — CID 69470570

IUPAC4-butyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC1(F)CC(C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24FNO4/c1-5-6-7-14(15)8-10(11(17)18)16(9-14)12(19)20-13(2,3)4/h10H,5-9H2,1-4H3,(H,17,18)
InChIKeyFHTNTSPCMHWUEQ-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.98
Rot. Bonds4

About 4-butyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

4-butyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 69470570) has the molecular formula C14H24FNO4 and a molecular weight of 289.35 g/mol. Its IUPAC name is 4-butyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-butyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID69470570
Molecular FormulaC14H24FNO4
Molecular Weight289.35 g/mol
Exact Mass289.17
IUPAC Name4-butyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC1(F)CC(C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24FNO4/c1-5-6-7-14(15)8-10(11(17)18)16(9-14)12(19)20-13(2,3)4/h10H,5-9H2,1-4H3,(H,17,18)
InChIKeyFHTNTSPCMHWUEQ-UHFFFAOYSA-N
XLogP2.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-Boc-2-azabicyclo(2.2.1)heptane-3-carboxylic acid
CID 69804458
(2S,4S)-1-((tert-butoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 2756017
(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 11426084
(1R,3S,4S)-2-(tert-Butoxycarbonyl)-2-azabicyclo(2.2.1)heptane-3-carboxylic acid
CID 18396216
5-Azaspiro[2.4]heptane-5,6-dicarboxylic acid, 5-(1,1-dimethylethyl) ester
CID 66620594
(2S,4R)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 12043048
(5S)-1-(tert-Butoxycarbonyl)-5-methyl-L-proline
CID 15516206
(6S)-5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 39871141
(2S,3S)-1-((tert-butoxy)carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 96134000
1-(1,1-Dimethylethyl) (2R,4S)-4-(trifluoromethyl)-1,2-pyrrolidinedicarboxylate
CID 10858993
(2S,4S)-1-(tert-Butoxycarbonyl)-4-(difluoromethyl)pyrrolidine-2-carboxylic acid
CID 10879981
(2R,4R)-1-(tert-Butoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 10902099

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-butyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 69470570) is 4-butyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-butyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-butyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCCCC1(F)CC(C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 4-butyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FHTNTSPCMHWUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FNO4/c1-5-6-7-14(15)8-10(11(17)18)16(9-14)12(19)20-13(2,3)4/h10H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 4-butyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
4-butyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 289.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69470570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).