tert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate

C18H22N2O3 — CID 140528387

IUPACtert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(=O)N(CC#N)c2ccccc21
InChIInChI=1S/C18H22N2O3/c1-18(2,3)23-17(22)12-13-8-9-16(21)20(11-10-19)15-7-5-4-6-14(13)15/h4-7,13H,8-9,11-12H2,1-3H3
InChIKeyMURVDAJSHASJDD-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate

tert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate (PubChem CID 140528387) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is tert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate
PubChem CID140528387
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nametert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(=O)N(CC#N)c2ccccc21
InChIInChI=1S/C18H22N2O3/c1-18(2,3)23-17(22)12-13-8-9-16(21)20(11-10-19)15-7-5-4-6-14(13)15/h4-7,13H,8-9,11-12H2,1-3H3
InChIKeyMURVDAJSHASJDD-UHFFFAOYSA-N
XLogP3.15
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[1-(2-amino-2-sulfanylideneethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate
CID 140528390
5-ethyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 69285926
tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate
CID 58127117
tert-butyl 2-(2,3-dioxocyclopentyl)acetate
CID 91496821
tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate
CID 143520690
tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate
CID 23253643
tert-butyl 2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]acetate
CID 167630404
methyl 2-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)acetate
CID 115031353
tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
CID 142100069
tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 10477770
N-[(3R)-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide
CID 9178325
tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid
CID 14017565

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate (CID 140528387) is tert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate is CC(C)(C)OC(=O)CC1CCC(=O)N(CC#N)c2ccccc21.
What is the InChIKey of tert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate?
The InChIKey is MURVDAJSHASJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-18(2,3)23-17(22)12-13-8-9-16(21)20(11-10-19)15-7-5-4-6-14(13)15/h4-7,13H,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate?
tert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate has a molecular weight of 314.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate is sourced from PubChem (CID 140528387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).