[3-(tert-butylamino)-2-hydroxypropyl] 4-prop-2-enoxybenzoate

C17H25NO4 — CID 13231035

IUPAC[3-(tert-butylamino)-2-hydroxypropyl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCC(O)CNC(C)(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-5-10-21-15-8-6-13(7-9-15)16(20)22-12-14(19)11-18-17(2,3)4/h5-9,14,18-19H,1,10-12H2,2-4H3
InChIKeyZUEYCYIOCSMNPN-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.16
Rot. Bonds8

About [3-(tert-butylamino)-2-hydroxypropyl] 4-prop-2-enoxybenzoate

[3-(tert-butylamino)-2-hydroxypropyl] 4-prop-2-enoxybenzoate (PubChem CID 13231035) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is [3-(tert-butylamino)-2-hydroxypropyl] 4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[3-(tert-butylamino)-2-hydroxypropyl] 4-prop-2-enoxybenzoate
PubChem CID13231035
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name[3-(tert-butylamino)-2-hydroxypropyl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCC(O)CNC(C)(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-5-10-21-15-8-6-13(7-9-15)16(20)22-12-14(19)11-18-17(2,3)4/h5-9,14,18-19H,1,10-12H2,2-4H3
InChIKeyZUEYCYIOCSMNPN-UHFFFAOYSA-N
XLogP2.16
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] 4-prop-2-enoxybenzoate?
The IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] 4-prop-2-enoxybenzoate (CID 13231035) is [3-(tert-butylamino)-2-hydroxypropyl] 4-prop-2-enoxybenzoate.
What is the SMILES notation for [3-(tert-butylamino)-2-hydroxypropyl] 4-prop-2-enoxybenzoate?
The canonical SMILES for [3-(tert-butylamino)-2-hydroxypropyl] 4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)OCC(O)CNC(C)(C)C)cc1.
What is the InChIKey of [3-(tert-butylamino)-2-hydroxypropyl] 4-prop-2-enoxybenzoate?
The InChIKey is ZUEYCYIOCSMNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-10-21-15-8-6-13(7-9-15)16(20)22-12-14(19)11-18-17(2,3)4/h5-9,14,18-19H,1,10-12H2,2-4H3.
What are the key properties of [3-(tert-butylamino)-2-hydroxypropyl] 4-prop-2-enoxybenzoate?
[3-(tert-butylamino)-2-hydroxypropyl] 4-prop-2-enoxybenzoate has a molecular weight of 307.39 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tert-butylamino)-2-hydroxypropyl] 4-prop-2-enoxybenzoate is sourced from PubChem (CID 13231035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).