2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid

C15H27NO6 — CID 77340985

IUPAC2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCCC1CC(CC(=O)O)OC(C)(C)O1
InChIInChI=1S/C15H27NO6/c1-14(2,3)22-13(19)16-7-6-10-8-11(9-12(17)18)21-15(4,5)20-10/h10-11H,6-9H2,1-5H3,(H,16,19)(H,17,18)
InChIKeyJLLDPNYEHJFHOZ-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.29
Rot. Bonds5

About 2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid

2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid (PubChem CID 77340985) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid
PubChem CID77340985
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCCC1CC(CC(=O)O)OC(C)(C)O1
InChIInChI=1S/C15H27NO6/c1-14(2,3)22-13(19)16-7-6-10-8-11(9-12(17)18)21-15(4,5)20-10/h10-11H,6-9H2,1-5H3,(H,16,19)(H,17,18)
InChIKeyJLLDPNYEHJFHOZ-UHFFFAOYSA-N
XLogP2.29
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 68878336
2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylazanium
CID 7168028
tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 18644844
2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 18716202
tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetate
CID 132509998
2-amino-2-[(4R,6R)-6-(carboxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid
CID 175091261
2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 14423958
2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid
CID 14423957
tert-butyl 2-[(4R,6R)-6-[2-[iodo(phosphanyl)amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 143797406
tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate
CID 46205783
tert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
CID 21357616
4-ethyl-6-(methoxymethyl)-2,2-dimethyl-1,3-dioxane;2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;molecular iodine
CID 161463038

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid (CID 77340985) is 2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid is CC(C)(C)OC(=O)NCCC1CC(CC(=O)O)OC(C)(C)O1.
What is the InChIKey of 2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid?
The InChIKey is JLLDPNYEHJFHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6/c1-14(2,3)22-13(19)16-7-6-10-8-11(9-12(17)18)21-15(4,5)20-10/h10-11H,6-9H2,1-5H3,(H,16,19)(H,17,18).
What are the key properties of 2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid?
2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid has a molecular weight of 317.38 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 77340985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).