ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate

C17H21NO4 — CID 134943764

IUPACethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-5-21-15(19)12-8-10-13-9-6-7-11-14(13)18-16(20)22-17(2,3)4/h6-7,9,11H,5,12H2,1-4H3,(H,18,20)
InChIKeyPVXNEYXYCHMLSI-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.34
Rot. Bonds3

About ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate

ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate (PubChem CID 134943764) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate
PubChem CID134943764
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-5-21-15(19)12-8-10-13-9-6-7-11-14(13)18-16(20)22-17(2,3)4/h6-7,9,11H,5,12H2,1-4H3,(H,18,20)
InChIKeyPVXNEYXYCHMLSI-UHFFFAOYSA-N
XLogP3.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-anilinophenyl)but-3-ynoate
CID 170472213
ethyl 4-(2-phenylphenyl)but-3-ynoate
CID 170472035
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate
CID 170472266
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112603656
ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate
CID 156725209
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid
CID 170471800
ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]acetate
CID 15429168
ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
CID 170470682
ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate
CID 170471182

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate?
The IUPAC name of ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate (CID 134943764) is ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate.
What is the SMILES notation for ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate?
The canonical SMILES for ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate is CCOC(=O)CC#Cc1ccccc1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate?
The InChIKey is PVXNEYXYCHMLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-5-21-15(19)12-8-10-13-9-6-7-11-14(13)18-16(20)22-17(2,3)4/h6-7,9,11H,5,12H2,1-4H3,(H,18,20).
What are the key properties of ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate?
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate has a molecular weight of 303.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate is sourced from PubChem (CID 134943764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).