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

C11H21NO4 — CID 130305937

IUPAC2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid
SMILESCNCC[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1
InChIInChI=1S/C11H21NO4/c1-11(2)15-8(4-5-12-3)6-9(16-11)7-10(13)14/h8-9,12H,4-7H2,1-3H3,(H,13,14)/t8-,9-/m1/s1
InChIKeyUVRXZHSDWWNMIN-RKDXNWHRSA-N
MW231.29 g/mol
LogP0.98
Rot. Bonds5

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

2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid (PubChem CID 130305937) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid
PubChem CID130305937
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid
SMILESCNCC[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1
InChIInChI=1S/C11H21NO4/c1-11(2)15-8(4-5-12-3)6-9(16-11)7-10(13)14/h8-9,12H,4-7H2,1-3H3,(H,13,14)/t8-,9-/m1/s1
InChIKeyUVRXZHSDWWNMIN-RKDXNWHRSA-N
XLogP0.98
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid (CID 130305937) is 2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid is CNCC[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid?
The InChIKey is UVRXZHSDWWNMIN-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H21NO4/c1-11(2)15-8(4-5-12-3)6-9(16-11)7-10(13)14/h8-9,12H,4-7H2,1-3H3,(H,13,14)/t8-,9-/m1/s1.
What are the key properties of 2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid?
2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid has a molecular weight of 231.29 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 130305937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).