[4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate

C14H22N2O4 — CID 10062304

IUPAC[4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCNC1CCCc2onc(OCOC(=O)C(C)(C)C)c21
InChIInChI=1S/C14H22N2O4/c1-14(2,3)13(17)19-8-18-12-11-9(15-4)6-5-7-10(11)20-16-12/h9,15H,5-8H2,1-4H3
InChIKeyIUASSYDNPFIYAT-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.20
Rot. Bonds4

About [4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate

[4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 10062304) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is [4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID10062304
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name[4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCNC1CCCc2onc(OCOC(=O)C(C)(C)C)c21
InChIInChI=1S/C14H22N2O4/c1-14(2,3)13(17)19-8-18-12-11-9(15-4)6-5-7-10(11)20-16-12/h9,15H,5-8H2,1-4H3
InChIKeyIUASSYDNPFIYAT-UHFFFAOYSA-N
XLogP2.20
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate (CID 10062304) is [4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate is CNC1CCCc2onc(OCOC(=O)C(C)(C)C)c21.
What is the InChIKey of [4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is IUASSYDNPFIYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,3)13(17)19-8-18-12-11-9(15-4)6-5-7-10(11)20-16-12/h9,15H,5-8H2,1-4H3.
What are the key properties of [4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate?
[4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 282.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10062304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).