(2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C14H22F2O4 — CID 58262800

IUPAC(2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C14H22F2O4/c1-13(2,3)20-11(17)8-10(12(18)19)9-4-6-14(15,16)7-5-9/h9-10H,4-8H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyFDGYTPZYRHDLBI-JTQLQIEISA-N
MW292.32 g/mol
LogP3.24
Rot. Bonds4

About (2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 58262800) has the molecular formula C14H22F2O4 and a molecular weight of 292.32 g/mol. Its IUPAC name is (2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID58262800
Molecular FormulaC14H22F2O4
Molecular Weight292.32 g/mol
Exact Mass292.15
IUPAC Name(2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C14H22F2O4/c1-13(2,3)20-11(17)8-10(12(18)19)9-4-6-14(15,16)7-5-9/h9-10H,4-8H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyFDGYTPZYRHDLBI-JTQLQIEISA-N
XLogP3.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

2-(tert-Butoxycarbonyl)cyclohexane-1-carboxylic acid
CID 21019243
(2R,3S)-3-(tert-Butoxycarbonyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid
CID 88932950
(2R)-6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hexanoic acid
CID 90087793
3-Methyl-2-oxo-1-oxaspiro(4.5)decane-4-carboxylic acid
CID 567514
Methyl 2,3,3-trifluoro-3-(1-hydroxycyclohexyl)propanoate
CID 134857790
(r)-4-(Tert-butoxy)-2-cyclopentyl-4-oxobutanoic acid
CID 70254387
4,4-Difluorocyclohexane-1,2-dicarboxylic acid
CID 14008253
3-(1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-Tetratriacontafluoro-9-methylheptadecan-9-yl)oxycarbonylhenicosanoic acid
CID 21257963
3-(1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-Tetratriacontafluoro-9-methylheptadecan-9-yl)oxycarbonylheptadecanoic acid
CID 21257964
Tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate
CID 23571824
Tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate
CID 23571828
4-O-tert-butyl 1-O-methyl (2S)-2-(4,4-difluorocyclohexyl)butanedioate
CID 58263301

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 58262800) is (2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C[C@H](C(=O)O)C1CCC(F)(F)CC1.
What is the InChIKey of (2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is FDGYTPZYRHDLBI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22F2O4/c1-13(2,3)20-11(17)8-10(12(18)19)9-4-6-14(15,16)7-5-9/h9-10H,4-8H2,1-3H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 292.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 58262800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).