2-[(2S,4R)-6-(cyanomethyl)-2-methyl-1,3-dioxan-4-yl]acetic acid

C9H13NO4 — CID 22849977

IUPAC2-[(2S,4R)-6-(cyanomethyl)-2-methyl-1,3-dioxan-4-yl]acetic acid
SMILESC[C@H]1OC(CC#N)C[C@H](CC(=O)O)O1
InChIInChI=1S/C9H13NO4/c1-6-13-7(2-3-10)4-8(14-6)5-9(11)12/h6-8H,2,4-5H2,1H3,(H,11,12)/t6-,7?,8+/m0/s1
InChIKeyLXQWFQLMAYHPEC-YPVSKDHRSA-N
MW199.21 g/mol
LogP0.89
Rot. Bonds3

About 2-[(2S,4R)-6-(cyanomethyl)-2-methyl-1,3-dioxan-4-yl]acetic acid

2-[(2S,4R)-6-(cyanomethyl)-2-methyl-1,3-dioxan-4-yl]acetic acid (PubChem CID 22849977) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-[(2S,4R)-6-(cyanomethyl)-2-methyl-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-6-(cyanomethyl)-2-methyl-1,3-dioxan-4-yl]acetic acid
PubChem CID22849977
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-[(2S,4R)-6-(cyanomethyl)-2-methyl-1,3-dioxan-4-yl]acetic acid
SMILESC[C@H]1OC(CC#N)C[C@H](CC(=O)O)O1
InChIInChI=1S/C9H13NO4/c1-6-13-7(2-3-10)4-8(14-6)5-9(11)12/h6-8H,2,4-5H2,1H3,(H,11,12)/t6-,7?,8+/m0/s1
InChIKeyLXQWFQLMAYHPEC-YPVSKDHRSA-N
XLogP0.89
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-6-(cyanomethyl)-2-methyl-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-6-(cyanomethyl)-2-methyl-1,3-dioxan-4-yl]acetic acid (CID 22849977) is 2-[(2S,4R)-6-(cyanomethyl)-2-methyl-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-6-(cyanomethyl)-2-methyl-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-6-(cyanomethyl)-2-methyl-1,3-dioxan-4-yl]acetic acid is C[C@H]1OC(CC#N)C[C@H](CC(=O)O)O1.
What is the InChIKey of 2-[(2S,4R)-6-(cyanomethyl)-2-methyl-1,3-dioxan-4-yl]acetic acid?
The InChIKey is LXQWFQLMAYHPEC-YPVSKDHRSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6-13-7(2-3-10)4-8(14-6)5-9(11)12/h6-8H,2,4-5H2,1H3,(H,11,12)/t6-,7?,8+/m0/s1.
What are the key properties of 2-[(2S,4R)-6-(cyanomethyl)-2-methyl-1,3-dioxan-4-yl]acetic acid?
2-[(2S,4R)-6-(cyanomethyl)-2-methyl-1,3-dioxan-4-yl]acetic acid has a molecular weight of 199.21 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-6-(cyanomethyl)-2-methyl-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 22849977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).