tert-butyl 2-(1-benzazepin-1-yl)acetate

C16H19NO2 — CID 140994341

IUPACtert-butyl 2-(1-benzazepin-1-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C=CC=Cc2ccccc21
InChIInChI=1S/C16H19NO2/c1-16(2,3)19-15(18)12-17-11-7-6-9-13-8-4-5-10-14(13)17/h4-11H,12H2,1-3H3
InChIKeyABJHSXOVNMUACM-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.38
Rot. Bonds2

About tert-butyl 2-(1-benzazepin-1-yl)acetate

tert-butyl 2-(1-benzazepin-1-yl)acetate (PubChem CID 140994341) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 2-(1-benzazepin-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1-benzazepin-1-yl)acetate
PubChem CID140994341
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Nametert-butyl 2-(1-benzazepin-1-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C=CC=Cc2ccccc21
InChIInChI=1S/C16H19NO2/c1-16(2,3)19-15(18)12-17-11-7-6-9-13-8-4-5-10-14(13)17/h4-11H,12H2,1-3H3
InChIKeyABJHSXOVNMUACM-UHFFFAOYSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-(1-benzazepin-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-methyl-2-oxo-1(2H)-quinolinyl]acetate
CID 285479
2,2'-[(3-Methylphenyl)imino]diacetic acid
CID 765166
Glycine, N-ethyl-N-(3-methylphenyl)-, 2,2,2-trifluoroethyl ester
CID 174709
2-[N-(2-methylphenyl)acetamido]acetic acid
CID 4612049
ethyl N-(2-methylphenyl)glycinate
CID 13435883
2-[Ethyl(3-methylphenyl)amino]ethyl acetate
CID 119964
Quinoline, 1,2-dihydro-1-ethoxalyl-
CID 207820
1-(2-Ethoxy-2-oxoethyl)-1-methyl-1,2,3,4-tetrahydroquinolin-1-ium iodide
CID 3075737
Methyl 2-[4-(3-methylphenyl)piperazin-1-yl]acetate
CID 28880294
[(2-Methylphenyl)amino]acetic acid
CID 4583543
Ethyl N-ethyl-N-phenylglycinate
CID 14343476
Methyl 2-[(2-methylphenyl)amino]acetate
CID 18793909

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-benzazepin-1-yl)acetate?
The IUPAC name of tert-butyl 2-(1-benzazepin-1-yl)acetate (CID 140994341) is tert-butyl 2-(1-benzazepin-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1-benzazepin-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(1-benzazepin-1-yl)acetate is CC(C)(C)OC(=O)CN1C=CC=Cc2ccccc21.
What is the InChIKey of tert-butyl 2-(1-benzazepin-1-yl)acetate?
The InChIKey is ABJHSXOVNMUACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-16(2,3)19-15(18)12-17-11-7-6-9-13-8-4-5-10-14(13)17/h4-11H,12H2,1-3H3.
What are the key properties of tert-butyl 2-(1-benzazepin-1-yl)acetate?
tert-butyl 2-(1-benzazepin-1-yl)acetate has a molecular weight of 257.33 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-benzazepin-1-yl)acetate is sourced from PubChem (CID 140994341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).