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

C10H17N3O4 — CID 134985054

IUPAC2-[(4R,6R)-6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@H](CCN=[N+]=[N-])C[C@H](CC(=O)O)O1
InChIInChI=1S/C10H17N3O4/c1-10(2)16-7(3-4-12-13-11)5-8(17-10)6-9(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)/t7-,8-/m1/s1
InChIKeyZEXYCVSRQZIXMW-HTQZYQBOSA-N
MW243.26 g/mol
LogP2.07
Rot. Bonds5

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

2-[(4R,6R)-6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (PubChem CID 134985054) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-[(4R,6R)-6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6R)-6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
PubChem CID134985054
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name2-[(4R,6R)-6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@H](CCN=[N+]=[N-])C[C@H](CC(=O)O)O1
InChIInChI=1S/C10H17N3O4/c1-10(2)16-7(3-4-12-13-11)5-8(17-10)6-9(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)/t7-,8-/m1/s1
InChIKeyZEXYCVSRQZIXMW-HTQZYQBOSA-N
XLogP2.07
TPSA104.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4R,6R)-6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (CID 134985054) is 2-[(4R,6R)-6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R,6R)-6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6R)-6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is CC1(C)O[C@H](CCN=[N+]=[N-])C[C@H](CC(=O)O)O1.
What is the InChIKey of 2-[(4R,6R)-6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The InChIKey is ZEXYCVSRQZIXMW-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-10(2)16-7(3-4-12-13-11)5-8(17-10)6-9(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)/t7-,8-/m1/s1.
What are the key properties of 2-[(4R,6R)-6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
2-[(4R,6R)-6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid has a molecular weight of 243.26 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6R)-6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 134985054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).