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

C18H24FNO4 — CID 68747417

IUPAC(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)c(F)c1
InChIInChI=1S/C18H24FNO4/c1-11-5-6-13(15(19)9-11)12-7-8-20(10-14(12)16(21)22)17(23)24-18(2,3)4/h5-6,9,12,14H,7-8,10H2,1-4H3,(H,21,22)/t12-,14-/m0/s1
InChIKeyVJRVWFMCLXYFEO-JSGCOSHPSA-N
MW337.39 g/mol
LogP3.56
Rot. Bonds2

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

(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 68747417) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is (3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID68747417
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)c(F)c1
InChIInChI=1S/C18H24FNO4/c1-11-5-6-13(15(19)9-11)12-7-8-20(10-14(12)16(21)22)17(23)24-18(2,3)4/h5-6,9,12,14H,7-8,10H2,1-4H3,(H,21,22)/t12-,14-/m0/s1
InChIKeyVJRVWFMCLXYFEO-JSGCOSHPSA-N
XLogP3.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58248370
(4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 71164310
(3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 67252898
tert-butyl (3R,4R)-3-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990671
tert-butyl 4-[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24961069
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
(3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58005841
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
(3R,4S)-4-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 118704959

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 68747417) is (3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is Cc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)c(F)c1.
What is the InChIKey of (3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is VJRVWFMCLXYFEO-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-11-5-6-13(15(19)9-11)12-7-8-20(10-14(12)16(21)22)17(23)24-18(2,3)4/h5-6,9,12,14H,7-8,10H2,1-4H3,(H,21,22)/t12-,14-/m0/s1.
What are the key properties of (3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 337.39 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 68747417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).