4-O-tert-butyl 1-O-methyl (2S)-2-(4,4-difluorocyclohexyl)butanedioate

C15H24F2O4 — CID 58263301

IUPAC4-O-tert-butyl 1-O-methyl (2S)-2-(4,4-difluorocyclohexyl)butanedioate
SMILESCOC(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C15H24F2O4/c1-14(2,3)21-12(18)9-11(13(19)20-4)10-5-7-15(16,17)8-6-10/h10-11H,5-9H2,1-4H3/t11-/m0/s1
InChIKeyGZKNIWDMANWOEP-NSHDSACASA-N
MW306.35 g/mol
LogP3.33
Rot. Bonds4

About 4-O-tert-butyl 1-O-methyl (2S)-2-(4,4-difluorocyclohexyl)butanedioate

4-O-tert-butyl 1-O-methyl (2S)-2-(4,4-difluorocyclohexyl)butanedioate (PubChem CID 58263301) has the molecular formula C15H24F2O4 and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2S)-2-(4,4-difluorocyclohexyl)butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2S)-2-(4,4-difluorocyclohexyl)butanedioate
PubChem CID58263301
Molecular FormulaC15H24F2O4
Molecular Weight306.35 g/mol
Exact Mass306.16
IUPAC Name4-O-tert-butyl 1-O-methyl (2S)-2-(4,4-difluorocyclohexyl)butanedioate
SMILESCOC(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C15H24F2O4/c1-14(2,3)21-12(18)9-11(13(19)20-4)10-5-7-15(16,17)8-6-10/h10-11H,5-9H2,1-4H3/t11-/m0/s1
InChIKeyGZKNIWDMANWOEP-NSHDSACASA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate
CID 134966042
1-Oxaspiro(4.5)decane-4-carboxylic acid, 2-oxo-, methyl ester
CID 137734
Ethyl 2,2-difluoro-2-(2-oxocyclohexyl)acetate
CID 101266462
trans-diethyl (1S,2S)-4-fluorocyclohexane-1,2-dicarboxylate
CID 134965392
trans-diethyl (1R,2R)-4-fluorocyclohexane-1,2-dicarboxylate
CID 154715185
cis-tert-butyl (1R,2S)-2-(difluoromethyl)cyclohexane-1-carboxylate
CID 176437836
Methyl 2,2-difluoro-5-(2-oxocyclohexyl)pentanoate
CID 177849984
Dimethyl 2,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)butanedioate
CID 15006639
Dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate
CID 15006640
Dimethyl 4,4-difluorocyclohexane-1,2-dicarboxylate
CID 14365665
Tert-butyl 2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 22239523
Methyl 2-cyclohexyl-4,4,4-trifluoro-3-methylbutanoate
CID 53374804

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-(4,4-difluorocyclohexyl)butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-(4,4-difluorocyclohexyl)butanedioate (CID 58263301) is 4-O-tert-butyl 1-O-methyl (2S)-2-(4,4-difluorocyclohexyl)butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2S)-2-(4,4-difluorocyclohexyl)butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2S)-2-(4,4-difluorocyclohexyl)butanedioate is COC(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCC(F)(F)CC1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2S)-2-(4,4-difluorocyclohexyl)butanedioate?
The InChIKey is GZKNIWDMANWOEP-NSHDSACASA-N. The full InChI is InChI=1S/C15H24F2O4/c1-14(2,3)21-12(18)9-11(13(19)20-4)10-5-7-15(16,17)8-6-10/h10-11H,5-9H2,1-4H3/t11-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2S)-2-(4,4-difluorocyclohexyl)butanedioate?
4-O-tert-butyl 1-O-methyl (2S)-2-(4,4-difluorocyclohexyl)butanedioate has a molecular weight of 306.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2S)-2-(4,4-difluorocyclohexyl)butanedioate is sourced from PubChem (CID 58263301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).