methyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate

C21H25NO5 — CID 134971304

IUPACmethyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate
SMILESCCOC(=O)CC(=O)NC1(C#Cc2ccc(C(=O)OC)cc2)CCCCC1
InChIInChI=1S/C21H25NO5/c1-3-27-19(24)15-18(23)22-21(12-5-4-6-13-21)14-11-16-7-9-17(10-8-16)20(25)26-2/h7-10H,3-6,12-13,15H2,1-2H3,(H,22,23)
InChIKeyFEQPDDPTAVCBRX-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.60
Rot. Bonds5

About methyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate

methyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate (PubChem CID 134971304) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is methyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate
PubChem CID134971304
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namemethyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate
SMILESCCOC(=O)CC(=O)NC1(C#Cc2ccc(C(=O)OC)cc2)CCCCC1
InChIInChI=1S/C21H25NO5/c1-3-27-19(24)15-18(23)22-21(12-5-4-6-13-21)14-11-16-7-9-17(10-8-16)20(25)26-2/h7-10H,3-6,12-13,15H2,1-2H3,(H,22,23)
InChIKeyFEQPDDPTAVCBRX-UHFFFAOYSA-N
XLogP2.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate with MolForge

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Related Compounds

Ethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate
CID 66634806
Methyl 4-(tert-butylcarbamoyl)benzoate
CID 10198575
Ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
CID 102251125
Ethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate
CID 102251131
Ethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
CID 134971305
Ethyl 4-[4-(tert-butylcarbamoyl)phenyl]benzoate
CID 89947484
Methyl 4-[2-[2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]ethynyl]benzoate
CID 15856832
(3-Acetamido-3-methylbutyl) benzoate
CID 132568388
[1-(Tert-butylamino)-1-oxo-3-phenylpropan-2-yl] 4-methylbenzoate
CID 135003969
Ethyl 4-(benzoylcarbamoyl)benzoate
CID 139262848
Methyl 4-(3-acetamido-4-ethoxy-3-methyl-4-oxobutyl)benzoate
CID 146168969
(4-Acetamido-4-methylpentyl) benzoate
CID 154708605

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate (CID 134971304) is methyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate is CCOC(=O)CC(=O)NC1(C#Cc2ccc(C(=O)OC)cc2)CCCCC1.
What is the InChIKey of methyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate?
The InChIKey is FEQPDDPTAVCBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-3-27-19(24)15-18(23)22-21(12-5-4-6-13-21)14-11-16-7-9-17(10-8-16)20(25)26-2/h7-10H,3-6,12-13,15H2,1-2H3,(H,22,23).
What are the key properties of methyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate?
methyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate has a molecular weight of 371.43 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate is sourced from PubChem (CID 134971304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).