(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide

C9H17NO3 — CID 11252443

IUPAC(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
SMILESCC1(C)OCC(C)(C)[C@@H](C(N)=O)O1
InChIInChI=1S/C9H17NO3/c1-8(2)5-12-9(3,4)13-6(8)7(10)11/h6H,5H2,1-4H3,(H2,10,11)/t6-/m1/s1
InChIKeyADYNAHLVLCVHSN-ZCFIWIBFSA-N
MW187.24 g/mol
LogP0.65
Rot. Bonds1

About (4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide

(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide (PubChem CID 11252443) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide.

Molecular Properties

Compound Name(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
PubChem CID11252443
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
SMILESCC1(C)OCC(C)(C)[C@@H](C(N)=O)O1
InChIInChI=1S/C9H17NO3/c1-8(2)5-12-9(3,4)13-6(8)7(10)11/h6H,5H2,1-4H3,(H2,10,11)/t6-/m1/s1
InChIKeyADYNAHLVLCVHSN-ZCFIWIBFSA-N
XLogP0.65
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid
CID 56630595
3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 18938517
methyl (2E,4Z)-5-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]penta-2,4-dienoate
CID 101473302
2-trimethylsilylethyl (E)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]prop-2-enoate
CID 152964085
(2,2,5,5-tetramethyl-1,3-dioxan-4-yl)methanol
CID 130149210
(4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 170974240
2-carbamoyl-3-methyloxetane-3-carboxylic acid
CID 90893333
methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate
CID 162512945
methyl 2-[[2-hydroxy-4-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]butanoyl]amino]acetate
CID 118353366
benzyl N-[1-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propan-2-yl]carbamate
CID 154967000
2-[1-[carbamoyl(hexadecan-6-yl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 67795955
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetamide
CID 13388534

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The IUPAC name of (4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide (CID 11252443) is (4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide.
What is the SMILES notation for (4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The canonical SMILES for (4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide is CC1(C)OCC(C)(C)[C@@H](C(N)=O)O1.
What is the InChIKey of (4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The InChIKey is ADYNAHLVLCVHSN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H17NO3/c1-8(2)5-12-9(3,4)13-6(8)7(10)11/h6H,5H2,1-4H3,(H2,10,11)/t6-/m1/s1.
What are the key properties of (4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide has a molecular weight of 187.24 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide is sourced from PubChem (CID 11252443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).