3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C17H21F2NO4 — CID 59830093

IUPAC3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)C(c2ccc(F)cc2F)C1
InChIInChI=1S/C17H21F2NO4/c1-17(2,3)24-16(23)20-7-6-12(15(21)22)13(9-20)11-5-4-10(18)8-14(11)19/h4-5,8,12-13H,6-7,9H2,1-3H3,(H,21,22)
InChIKeyYPEGHICBJUFZLS-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.39
Rot. Bonds2

About 3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 59830093) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID59830093
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)C(c2ccc(F)cc2F)C1
InChIInChI=1S/C17H21F2NO4/c1-17(2,3)24-16(23)20-7-6-12(15(21)22)13(9-20)11-5-4-10(18)8-14(11)19/h4-5,8,12-13H,6-7,9H2,1-3H3,(H,21,22)
InChIKeyYPEGHICBJUFZLS-UHFFFAOYSA-N
XLogP3.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4R)-3-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990671
(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 68747417
tert-butyl (3S,4S)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990725
tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990730
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 124669202
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 169122818
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid
CID 176684740

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 59830093) is 3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)C(c2ccc(F)cc2F)C1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is YPEGHICBJUFZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-17(2,3)24-16(23)20-7-6-12(15(21)22)13(9-20)11-5-4-10(18)8-14(11)19/h4-5,8,12-13H,6-7,9H2,1-3H3,(H,21,22).
What are the key properties of 3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 341.35 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59830093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).