4,5-diamino-5-ethoxycarbonyl-2,6-dihydroxy-2-methyl-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3-carboxylic acid

C15H25F3N2O7 — CID 162565541

IUPAC4,5-diamino-5-ethoxycarbonyl-2,6-dihydroxy-2-methyl-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3-carboxylic acid
SMILESCCOC(=O)C1(N)C(N)(CC(C)C)C(C(=O)O)C(C)(O)OC1(O)C(F)(F)F
InChIInChI=1S/C15H25F3N2O7/c1-5-26-10(23)13(20)12(19,6-7(2)3)8(9(21)22)11(4,24)27-14(13,25)15(16,17)18/h7-8,24-25H,5-6,19-20H2,1-4H3,(H,21,22)
InChIKeyLUNBZDFWWHTYJJ-UHFFFAOYSA-N
MW402.37 g/mol
LogP-0.32
Rot. Bonds5

About 4,5-diamino-5-ethoxycarbonyl-2,6-dihydroxy-2-methyl-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3-carboxylic acid

4,5-diamino-5-ethoxycarbonyl-2,6-dihydroxy-2-methyl-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3-carboxylic acid (PubChem CID 162565541) has the molecular formula C15H25F3N2O7 and a molecular weight of 402.37 g/mol. Its IUPAC name is 4,5-diamino-5-ethoxycarbonyl-2,6-dihydroxy-2-methyl-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name4,5-diamino-5-ethoxycarbonyl-2,6-dihydroxy-2-methyl-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3-carboxylic acid
PubChem CID162565541
Molecular FormulaC15H25F3N2O7
Molecular Weight402.37 g/mol
Exact Mass402.16
IUPAC Name4,5-diamino-5-ethoxycarbonyl-2,6-dihydroxy-2-methyl-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3-carboxylic acid
SMILESCCOC(=O)C1(N)C(N)(CC(C)C)C(C(=O)O)C(C)(O)OC1(O)C(F)(F)F
InChIInChI=1S/C15H25F3N2O7/c1-5-26-10(23)13(20)12(19,6-7(2)3)8(9(21)22)11(4,24)27-14(13,25)15(16,17)18/h7-8,24-25H,5-6,19-20H2,1-4H3,(H,21,22)
InChIKeyLUNBZDFWWHTYJJ-UHFFFAOYSA-N
XLogP-0.32
TPSA165.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 5-0.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4,5-diamino-5-ethoxycarbonyl-2,6-dihydroxy-2-methyl-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3-carboxylic acid with MolForge

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Related Compounds

[3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
CID 88981389
2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 139621481
[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
CID 140503309
ethyl 1-amino-3-propan-2-ylcyclobutane-1-carboxylate
CID 103563412
ethyl 2-(trifluoromethyl)oxetane-2-carboxylate
CID 90345789
diethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate
CID 10710500
ethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate
CID 79299561
1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate
CID 533796
ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 171814912
[2,2,4,4-tetrafluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] propanoate
CID 130305806
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
ethyl 4,4-difluoro-2-methyloxolane-2-carboxylate
CID 146444920

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-5-ethoxycarbonyl-2,6-dihydroxy-2-methyl-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3-carboxylic acid?
The IUPAC name of 4,5-diamino-5-ethoxycarbonyl-2,6-dihydroxy-2-methyl-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3-carboxylic acid (CID 162565541) is 4,5-diamino-5-ethoxycarbonyl-2,6-dihydroxy-2-methyl-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3-carboxylic acid.
What is the SMILES notation for 4,5-diamino-5-ethoxycarbonyl-2,6-dihydroxy-2-methyl-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3-carboxylic acid?
The canonical SMILES for 4,5-diamino-5-ethoxycarbonyl-2,6-dihydroxy-2-methyl-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3-carboxylic acid is CCOC(=O)C1(N)C(N)(CC(C)C)C(C(=O)O)C(C)(O)OC1(O)C(F)(F)F.
What is the InChIKey of 4,5-diamino-5-ethoxycarbonyl-2,6-dihydroxy-2-methyl-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3-carboxylic acid?
The InChIKey is LUNBZDFWWHTYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N2O7/c1-5-26-10(23)13(20)12(19,6-7(2)3)8(9(21)22)11(4,24)27-14(13,25)15(16,17)18/h7-8,24-25H,5-6,19-20H2,1-4H3,(H,21,22).
What are the key properties of 4,5-diamino-5-ethoxycarbonyl-2,6-dihydroxy-2-methyl-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3-carboxylic acid?
4,5-diamino-5-ethoxycarbonyl-2,6-dihydroxy-2-methyl-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3-carboxylic acid has a molecular weight of 402.37 g/mol, XLogP of -0.32, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-5-ethoxycarbonyl-2,6-dihydroxy-2-methyl-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3-carboxylic acid is sourced from PubChem (CID 162565541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).