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

C17H21NO4 — CID 177359460

IUPACethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
SMILESC#CCN(C(=O)OC(C)(C)C)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C17H21NO4/c1-6-12-18(16(20)22-17(3,4)5)14-10-8-13(9-11-14)15(19)21-7-2/h1,8-11H,7,12H2,2-5H3
InChIKeyHOFBKIVBZJMSGU-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.24
Rot. Bonds4

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

ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate (PubChem CID 177359460) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
PubChem CID177359460
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
SMILESC#CCN(C(=O)OC(C)(C)C)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C17H21NO4/c1-6-12-18(16(20)22-17(3,4)5)14-10-8-13(9-11-14)15(19)21-7-2/h1,8-11H,7,12H2,2-5H3
InChIKeyHOFBKIVBZJMSGU-UHFFFAOYSA-N
XLogP3.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
CID 71813273
ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate
CID 113063271
ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 54312800
ethyl 4-(diethoxyamino)benzoate
CID 22239273
ethyl 4-[1-(4-methylanilino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 67693885
ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate
CID 101065889
ethyl 4-[ethyl(2-methylbutan-2-yl)amino]benzoate
CID 70850620
tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate
CID 16748153
tert-butyl N-ethyl-N-[4-(hydroxymethyl)phenyl]carbamate
CID 69212492
tert-butyl N-[4-(aminomethyl)phenyl]-N-propylcarbamate
CID 43275716
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethane;ethyl 4-[methyl(propanoyl)amino]benzoate
CID 143419457

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate?
The IUPAC name of ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate (CID 177359460) is ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate?
The canonical SMILES for ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate is C#CCN(C(=O)OC(C)(C)C)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate?
The InChIKey is HOFBKIVBZJMSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-6-12-18(16(20)22-17(3,4)5)14-10-8-13(9-11-14)15(19)21-7-2/h1,8-11H,7,12H2,2-5H3.
What are the key properties of ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate?
ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate has a molecular weight of 303.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate is sourced from PubChem (CID 177359460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).