methyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate

C18H19BN2O4 — CID 145425345

IUPACmethyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate
SMILESC#Cc1ccc(C(=O)NC(C(=O)OC)C2(OCC)CB(C#N)C2)cc1
InChIInChI=1S/C18H19BN2O4/c1-4-13-6-8-14(9-7-13)16(22)21-15(17(23)24-3)18(25-5-2)10-19(11-18)12-20/h1,6-9,15H,5,10-11H2,2-3H3,(H,21,22)
InChIKeyYCZIDIDKCNHOFD-UHFFFAOYSA-N
MW338.17 g/mol
LogP1.29
Rot. Bonds6

About methyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate

methyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate (PubChem CID 145425345) has the molecular formula C18H19BN2O4 and a molecular weight of 338.17 g/mol. Its IUPAC name is methyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate
PubChem CID145425345
Molecular FormulaC18H19BN2O4
Molecular Weight338.17 g/mol
Exact Mass338.14
IUPAC Namemethyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate
SMILESC#Cc1ccc(C(=O)NC(C(=O)OC)C2(OCC)CB(C#N)C2)cc1
InChIInChI=1S/C18H19BN2O4/c1-4-13-6-8-14(9-7-13)16(22)21-15(17(23)24-3)18(25-5-2)10-19(11-18)12-20/h1,6-9,15H,5,10-11H2,2-3H3,(H,21,22)
InChIKeyYCZIDIDKCNHOFD-UHFFFAOYSA-N
XLogP1.29
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate with MolForge

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Related Compounds

methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate
CID 123386336
dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
CID 102006236
ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate
CID 141377417
ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 174743272
methyl 2-[(4-cyanobenzoyl)amino]butanoate
CID 113252769
methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate
CID 145425329
4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide
CID 101217626
4-ethynyl-N-methylbenzamide
CID 14596430
ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide
CID 145425302
methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate
CID 89182741
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
methyl 4-ethynylbenzoate
CID 640163

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate?
The IUPAC name of methyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate (CID 145425345) is methyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate.
What is the SMILES notation for methyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate?
The canonical SMILES for methyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate is C#Cc1ccc(C(=O)NC(C(=O)OC)C2(OCC)CB(C#N)C2)cc1.
What is the InChIKey of methyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate?
The InChIKey is YCZIDIDKCNHOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BN2O4/c1-4-13-6-8-14(9-7-13)16(22)21-15(17(23)24-3)18(25-5-2)10-19(11-18)12-20/h1,6-9,15H,5,10-11H2,2-3H3,(H,21,22).
What are the key properties of methyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate?
methyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate has a molecular weight of 338.17 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-cyano-3-ethoxyboretan-3-yl)-2-[(4-ethynylbenzoyl)amino]acetate is sourced from PubChem (CID 145425345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).