2-[(4R)-4-tert-butyl-6-cyano-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

C13H21NO4 — CID 69230330

IUPAC2-[(4R)-4-tert-butyl-6-cyano-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)OC(C#N)C[C@@](CC(=O)O)(C(C)(C)C)O1
InChIInChI=1S/C13H21NO4/c1-11(2,3)13(7-10(15)16)6-9(8-14)17-12(4,5)18-13/h9H,6-7H2,1-5H3,(H,15,16)/t9?,13-/m1/s1
InChIKeyOZWBJLQJQIZNLA-WCRCJTMVSA-N
MW255.31 g/mol
LogP2.31
Rot. Bonds2

About 2-[(4R)-4-tert-butyl-6-cyano-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

2-[(4R)-4-tert-butyl-6-cyano-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (PubChem CID 69230330) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[(4R)-4-tert-butyl-6-cyano-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-tert-butyl-6-cyano-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
PubChem CID69230330
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-[(4R)-4-tert-butyl-6-cyano-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)OC(C#N)C[C@@](CC(=O)O)(C(C)(C)C)O1
InChIInChI=1S/C13H21NO4/c1-11(2,3)13(7-10(15)16)6-9(8-14)17-12(4,5)18-13/h9H,6-7H2,1-5H3,(H,15,16)/t9?,13-/m1/s1
InChIKeyOZWBJLQJQIZNLA-WCRCJTMVSA-N
XLogP2.31
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-tert-butyl-6-cyano-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-tert-butyl-6-cyano-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (CID 69230330) is 2-[(4R)-4-tert-butyl-6-cyano-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-tert-butyl-6-cyano-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-tert-butyl-6-cyano-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is CC1(C)OC(C#N)C[C@@](CC(=O)O)(C(C)(C)C)O1.
What is the InChIKey of 2-[(4R)-4-tert-butyl-6-cyano-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The InChIKey is OZWBJLQJQIZNLA-WCRCJTMVSA-N. The full InChI is InChI=1S/C13H21NO4/c1-11(2,3)13(7-10(15)16)6-9(8-14)17-12(4,5)18-13/h9H,6-7H2,1-5H3,(H,15,16)/t9?,13-/m1/s1.
What are the key properties of 2-[(4R)-4-tert-butyl-6-cyano-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
2-[(4R)-4-tert-butyl-6-cyano-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid has a molecular weight of 255.31 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-tert-butyl-6-cyano-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 69230330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).