4-amino-5-(2,2-dimethylpropyl)-1,3-dioxol-2-one

C8H13NO3 — CID 146782562

IUPAC4-amino-5-(2,2-dimethylpropyl)-1,3-dioxol-2-one
SMILESCC(C)(C)Cc1oc(=O)oc1N
InChIInChI=1S/C8H13NO3/c1-8(2,3)4-5-6(9)12-7(10)11-5/h4,9H2,1-3H3
InChIKeyRTYNGZUXASLKST-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.40
Rot. Bonds1

About 4-amino-5-(2,2-dimethylpropyl)-1,3-dioxol-2-one

4-amino-5-(2,2-dimethylpropyl)-1,3-dioxol-2-one (PubChem CID 146782562) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-amino-5-(2,2-dimethylpropyl)-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-amino-5-(2,2-dimethylpropyl)-1,3-dioxol-2-one
PubChem CID146782562
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name4-amino-5-(2,2-dimethylpropyl)-1,3-dioxol-2-one
SMILESCC(C)(C)Cc1oc(=O)oc1N
InChIInChI=1S/C8H13NO3/c1-8(2,3)4-5-6(9)12-7(10)11-5/h4,9H2,1-3H3
InChIKeyRTYNGZUXASLKST-UHFFFAOYSA-N
XLogP1.40
TPSA69.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2,2-dimethylpropyl)-1,3-dioxol-2-one?
The IUPAC name of 4-amino-5-(2,2-dimethylpropyl)-1,3-dioxol-2-one (CID 146782562) is 4-amino-5-(2,2-dimethylpropyl)-1,3-dioxol-2-one.
What is the SMILES notation for 4-amino-5-(2,2-dimethylpropyl)-1,3-dioxol-2-one?
The canonical SMILES for 4-amino-5-(2,2-dimethylpropyl)-1,3-dioxol-2-one is CC(C)(C)Cc1oc(=O)oc1N.
What is the InChIKey of 4-amino-5-(2,2-dimethylpropyl)-1,3-dioxol-2-one?
The InChIKey is RTYNGZUXASLKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2,3)4-5-6(9)12-7(10)11-5/h4,9H2,1-3H3.
What are the key properties of 4-amino-5-(2,2-dimethylpropyl)-1,3-dioxol-2-one?
4-amino-5-(2,2-dimethylpropyl)-1,3-dioxol-2-one has a molecular weight of 171.20 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2,2-dimethylpropyl)-1,3-dioxol-2-one is sourced from PubChem (CID 146782562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).