[(4S,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-(hydroxymethyl)piperidin-2-yl]methyl 2,2-dimethylpropanoate

C18H33NO6 — CID 122383692

IUPAC[(4S,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-(hydroxymethyl)piperidin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1(COC(=O)C(C)(C)C)C[C@@H](O)C[C@@H](CO)N1
InChIInChI=1S/C18H33NO6/c1-16(2,3)14(22)24-10-18(11-25-15(23)17(4,5)6)8-13(21)7-12(9-20)19-18/h12-13,19-21H,7-11H2,1-6H3/t12-,13-/m0/s1
InChIKeyXDCZQFWTVYDVIA-STQMWFEESA-N
MW359.46 g/mol
LogP1.01
Rot. Bonds5

About [(4S,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-(hydroxymethyl)piperidin-2-yl]methyl 2,2-dimethylpropanoate

[(4S,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-(hydroxymethyl)piperidin-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 122383692) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is [(4S,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-(hydroxymethyl)piperidin-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-(hydroxymethyl)piperidin-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID122383692
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Name[(4S,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-(hydroxymethyl)piperidin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1(COC(=O)C(C)(C)C)C[C@@H](O)C[C@@H](CO)N1
InChIInChI=1S/C18H33NO6/c1-16(2,3)14(22)24-10-18(11-25-15(23)17(4,5)6)8-13(21)7-12(9-20)19-18/h12-13,19-21H,7-11H2,1-6H3/t12-,13-/m0/s1
InChIKeyXDCZQFWTVYDVIA-STQMWFEESA-N
XLogP1.01
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(4S,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-(hydroxymethyl)piperidin-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

(1-tert-butylcyclopentyl)methyl 2,2-dimethylpropanoate
CID 90148547
(2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate
CID 118203169
[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate
CID 15349892
2-(6-hydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylpropanoate
CID 163413781
[3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl 2,2-dimethylpropanoate
CID 166480184
2-piperidin-4-yloxyethyl 2,2-dimethylpropanoate
CID 174833207
[(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate
CID 11514775
1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153
acetamide;(2S,4R)-2-(hydroxymethyl)piperidin-4-ol
CID 168949021
(3-chloro-3-oxopropyl) 2,2-dimethylpropanoate
CID 135073492
2-(piperidin-4-ylmethylamino)ethyl 2,2-dimethylpropanoate
CID 174656912
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420

Frequently Asked Questions

What is the IUPAC name of [(4S,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-(hydroxymethyl)piperidin-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4S,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-(hydroxymethyl)piperidin-2-yl]methyl 2,2-dimethylpropanoate (CID 122383692) is [(4S,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-(hydroxymethyl)piperidin-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-(hydroxymethyl)piperidin-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4S,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-(hydroxymethyl)piperidin-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1(COC(=O)C(C)(C)C)C[C@@H](O)C[C@@H](CO)N1.
What is the InChIKey of [(4S,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-(hydroxymethyl)piperidin-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is XDCZQFWTVYDVIA-STQMWFEESA-N. The full InChI is InChI=1S/C18H33NO6/c1-16(2,3)14(22)24-10-18(11-25-15(23)17(4,5)6)8-13(21)7-12(9-20)19-18/h12-13,19-21H,7-11H2,1-6H3/t12-,13-/m0/s1.
What are the key properties of [(4S,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-(hydroxymethyl)piperidin-2-yl]methyl 2,2-dimethylpropanoate?
[(4S,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-(hydroxymethyl)piperidin-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 359.46 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-(hydroxymethyl)piperidin-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 122383692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).