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

C18H23NO5 — CID 170612897

IUPACmethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
SMILESC#Cc1ccc(C(COCC(=O)OC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H23NO5/c1-6-13-7-9-14(10-8-13)15(11-23-12-16(20)22-5)19-17(21)24-18(2,3)4/h1,7-10,15H,11-12H2,2-5H3,(H,19,21)
InChIKeyUTFHDDVTBOBECH-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.42
Rot. Bonds6

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

methyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate (PubChem CID 170612897) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is methyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
PubChem CID170612897
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Namemethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
SMILESC#Cc1ccc(C(COCC(=O)OC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H23NO5/c1-6-13-7-9-14(10-8-13)15(11-23-12-16(20)22-5)19-17(21)24-18(2,3)4/h1,7-10,15H,11-12H2,2-5H3,(H,19,21)
InChIKeyUTFHDDVTBOBECH-UHFFFAOYSA-N
XLogP2.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.42
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

ethyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
CID 170438795
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
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
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
methyl 2-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18032587
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
methyl 2-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18021472
tert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884393

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate?
The IUPAC name of methyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate (CID 170612897) is methyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate.
What is the SMILES notation for methyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate?
The canonical SMILES for methyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate is C#Cc1ccc(C(COCC(=O)OC)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate?
The InChIKey is UTFHDDVTBOBECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-6-13-7-9-14(10-8-13)15(11-23-12-16(20)22-5)19-17(21)24-18(2,3)4/h1,7-10,15H,11-12H2,2-5H3,(H,19,21).
What are the key properties of methyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate?
methyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate has a molecular weight of 333.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate is sourced from PubChem (CID 170612897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).