diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate

C17H19NO5 — CID 131843012

IUPACdiethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate
SMILESCCOC(=O)C(CC#Cc1ccccc1)(NC=O)C(=O)OCC
InChIInChI=1S/C17H19NO5/c1-3-22-15(20)17(18-13-19,16(21)23-4-2)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,13H,3-4,12H2,1-2H3,(H,18,19)
InChIKeyQVCSXXNBOUDNCR-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.04
Rot. Bonds7

About diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate

diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate (PubChem CID 131843012) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate
PubChem CID131843012
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namediethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate
SMILESCCOC(=O)C(CC#Cc1ccccc1)(NC=O)C(=O)OCC
InChIInChI=1S/C17H19NO5/c1-3-22-15(20)17(18-13-19,16(21)23-4-2)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,13H,3-4,12H2,1-2H3,(H,18,19)
InChIKeyQVCSXXNBOUDNCR-UHFFFAOYSA-N
XLogP1.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-formamido-2-phenacylpropanedioate
CID 23201600
2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517
ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
CID 114290148
diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 177389121
diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate
CID 10430042
diethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate
CID 10735592
ethyl 2-(3-phenylprop-2-ynylamino)propanoate
CID 62340198
2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid
CID 114899644
1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate
CID 10969566
dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
CID 11196924
ethyl 2-fluoro-2,4-diphenylbut-3-ynoate
CID 14533826
diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate
CID 135080070

Frequently Asked Questions

What is the IUPAC name of diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate?
The IUPAC name of diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate (CID 131843012) is diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate.
What is the SMILES notation for diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate?
The canonical SMILES for diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate is CCOC(=O)C(CC#Cc1ccccc1)(NC=O)C(=O)OCC.
What is the InChIKey of diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate?
The InChIKey is QVCSXXNBOUDNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-22-15(20)17(18-13-19,16(21)23-4-2)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,13H,3-4,12H2,1-2H3,(H,18,19).
What are the key properties of diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate?
diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate has a molecular weight of 317.34 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate is sourced from PubChem (CID 131843012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).