ethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate

C19H25NO5 — CID 170438795

IUPACethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
SMILESC#Cc1ccc(C(COCC(=O)OCC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H25NO5/c1-6-14-8-10-15(11-9-14)16(12-23-13-17(21)24-7-2)20-18(22)25-19(3,4)5/h1,8-11,16H,7,12-13H2,2-5H3,(H,20,22)
InChIKeyHATAQHWMBJAYOM-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.81
Rot. Bonds7

About ethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate

ethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate (PubChem CID 170438795) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
PubChem CID170438795
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nameethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
SMILESC#Cc1ccc(C(COCC(=O)OCC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H25NO5/c1-6-14-8-10-15(11-9-14)16(12-23-13-17(21)24-7-2)20-18(22)25-19(3,4)5/h1,8-11,16H,7,12-13H2,2-5H3,(H,20,22)
InChIKeyHATAQHWMBJAYOM-UHFFFAOYSA-N
XLogP2.81
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
CID 170612897
ethyl 2-[2-(4-ethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
CID 123923454
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 14003425
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297630
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18009787

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate?
The IUPAC name of ethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate (CID 170438795) is ethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate is C#Cc1ccc(C(COCC(=O)OCC)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate?
The InChIKey is HATAQHWMBJAYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-6-14-8-10-15(11-9-14)16(12-23-13-17(21)24-7-2)20-18(22)25-19(3,4)5/h1,8-11,16H,7,12-13H2,2-5H3,(H,20,22).
What are the key properties of ethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate?
ethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate has a molecular weight of 347.41 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate is sourced from PubChem (CID 170438795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).