methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate

C25H27NO5 — CID 102251120

IUPACmethyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate
SMILESCCOC(=O)CC(=O)N(Cc1ccccc1)C(C)(C)C#Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C25H27NO5/c1-5-31-23(28)17-22(27)26(18-20-10-7-6-8-11-20)25(2,3)15-14-19-12-9-13-21(16-19)24(29)30-4/h6-13,16H,5,17-18H2,1-4H3
InChIKeyIGYJGMRCQFCATA-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.59
Rot. Bonds7

About methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate

methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate (PubChem CID 102251120) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate
PubChem CID102251120
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Namemethyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate
SMILESCCOC(=O)CC(=O)N(Cc1ccccc1)C(C)(C)C#Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C25H27NO5/c1-5-31-23(28)17-22(27)26(18-20-10-7-6-8-11-20)25(2,3)15-14-19-12-9-13-21(16-19)24(29)30-4/h6-13,16H,5,17-18H2,1-4H3
InChIKeyIGYJGMRCQFCATA-UHFFFAOYSA-N
XLogP3.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[Benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate
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Prl-8-53
CID 70700868
3-(Benzoylamino)propyl benzoate
CID 232150
Methyl 3-(2-(methyl(phenylmethyl)amino)ethyl)benzoate
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ethyl 4-((3-acetoxy-N-ethyl-2-phenylpropanamido)methyl)-2-(trifluoromethyl)benzoate
CID 171990093
Ethyl 2-(3-benzoyl-4-methyl-5-oxo-2-phenyl-oxazolidin-4-yl)acetate
CID 5130810
(4-Methoxycarbonylphenyl)methyl 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 8107755
Ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate
CID 102251123
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CID 134855539

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate?
The IUPAC name of methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate (CID 102251120) is methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate.
What is the SMILES notation for methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate?
The canonical SMILES for methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate is CCOC(=O)CC(=O)N(Cc1ccccc1)C(C)(C)C#Cc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate?
The InChIKey is IGYJGMRCQFCATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-5-31-23(28)17-22(27)26(18-20-10-7-6-8-11-20)25(2,3)15-14-19-12-9-13-21(16-19)24(29)30-4/h6-13,16H,5,17-18H2,1-4H3.
What are the key properties of methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate?
methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate has a molecular weight of 421.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate is sourced from PubChem (CID 102251120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).