[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

C21H23NO3 — CID 7715162

IUPAC[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCN(C)C(=O)[C@@H](OC(=O)c1ccc2c(c1)CCCC2)c1ccccc1
InChIInChI=1S/C21H23NO3/c1-22(2)20(23)19(16-9-4-3-5-10-16)25-21(24)18-13-12-15-8-6-7-11-17(15)14-18/h3-5,9-10,12-14,19H,6-8,11H2,1-2H3/t19-/m0/s1
InChIKeyWTXFUTOVKZUSJN-IBGZPJMESA-N
MW337.42 g/mol
LogP3.55
Rot. Bonds4

About [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 7715162) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID7715162
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCN(C)C(=O)[C@@H](OC(=O)c1ccc2c(c1)CCCC2)c1ccccc1
InChIInChI=1S/C21H23NO3/c1-22(2)20(23)19(16-9-4-3-5-10-16)25-21(24)18-13-12-15-8-6-7-11-17(15)14-18/h3-5,9-10,12-14,19H,6-8,11H2,1-2H3/t19-/m0/s1
InChIKeyWTXFUTOVKZUSJN-IBGZPJMESA-N
XLogP3.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate with MolForge

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Related Compounds

[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39967297
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 27765842
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 18198752
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010623
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55393380
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7704010
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate
CID 55391917
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7696216
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-methyl-3-sulfamoylbenzoate
CID 46660014
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 42921058
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 43012211
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 46824288

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 7715162) is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is CN(C)C(=O)[C@@H](OC(=O)c1ccc2c(c1)CCCC2)c1ccccc1.
What is the InChIKey of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is WTXFUTOVKZUSJN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23NO3/c1-22(2)20(23)19(16-9-4-3-5-10-16)25-21(24)18-13-12-15-8-6-7-11-17(15)14-18/h3-5,9-10,12-14,19H,6-8,11H2,1-2H3/t19-/m0/s1.
What are the key properties of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 7715162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).