methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate

C16H19NO4 — CID 71813273

IUPACmethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
SMILESC#CCN(C(=O)OC(C)(C)C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H19NO4/c1-6-11-17(15(19)21-16(2,3)4)13-9-7-12(8-10-13)14(18)20-5/h1,7-10H,11H2,2-5H3
InChIKeyFPYCLQUMPBVHID-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.85
Rot. Bonds3

About methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate

methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate (PubChem CID 71813273) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
PubChem CID71813273
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
SMILESC#CCN(C(=O)OC(C)(C)C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H19NO4/c1-6-11-17(15(19)21-16(2,3)4)13-9-7-12(8-10-13)14(18)20-5/h1,7-10H,11H2,2-5H3
InChIKeyFPYCLQUMPBVHID-UHFFFAOYSA-N
XLogP2.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate?
The IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate (CID 71813273) is methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate.
What is the SMILES notation for methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate?
The canonical SMILES for methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate is C#CCN(C(=O)OC(C)(C)C)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate?
The InChIKey is FPYCLQUMPBVHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-6-11-17(15(19)21-16(2,3)4)13-9-7-12(8-10-13)14(18)20-5/h1,7-10H,11H2,2-5H3.
What are the key properties of methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate?
methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate has a molecular weight of 289.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate is sourced from PubChem (CID 71813273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).