tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate

C17H23NO3 — CID 143520690

IUPACtert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)CCCCc2ccccc21
InChIInChI=1S/C17H23NO3/c1-17(2,3)21-16(20)12-18-14-10-6-4-8-13(14)9-5-7-11-15(18)19/h4,6,8,10H,5,7,9,11-12H2,1-3H3
InChIKeyUCUIOPSERKOFQB-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate

tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate (PubChem CID 143520690) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate
PubChem CID143520690
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)CCCCc2ccccc21
InChIInChI=1S/C17H23NO3/c1-17(2,3)21-16(20)12-18-14-10-6-4-8-13(14)9-5-7-11-15(18)19/h4,6,8,10H,5,7,9,11-12H2,1-3H3
InChIKeyUCUIOPSERKOFQB-UHFFFAOYSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 51369
Benalaxyl-M
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CID 6625309
3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid
CID 145994
1,1-Dimethylethyl ((3S)-3-amino-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetate
CID 6350624
3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-1-t-butyl acetate
CID 3674165
(+)-Benalaxyl
CID 5491362
Glycine, 2-phenyl-N-(phenylacetyl)-, sodium salt, L-
CID 23703817
ethyl N-benzoyl-N-(2-methylphenyl)glycinate
CID 2056050
Methyl 2-[4-[2-(10-phenyldecanoylamino)phenyl]butanoylamino]acetate
CID 44589124
tert-butyl 2-[(2-oxo-1H-quinoline-4-carbonyl)amino]acetate
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Methyl 2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)acetate
CID 21349898

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate?
The IUPAC name of tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate (CID 143520690) is tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate is CC(C)(C)OC(=O)CN1C(=O)CCCCc2ccccc21.
What is the InChIKey of tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate?
The InChIKey is UCUIOPSERKOFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2,3)21-16(20)12-18-14-10-6-4-8-13(14)9-5-7-11-15(18)19/h4,6,8,10H,5,7,9,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate?
tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate has a molecular weight of 289.38 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate is sourced from PubChem (CID 143520690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).