ethyl (3R)-3-ethyl-1-imino-3-methyl-2,4-dihydronaphthalene-2-carboxylate

C16H21NO2 — CID 7071530

IUPACethyl (3R)-3-ethyl-1-imino-3-methyl-2,4-dihydronaphthalene-2-carboxylate
SMILES[H]/N=C1\c2ccccc2C[C@@](C)(CC)C1C(=O)OCC
InChIInChI=1S/C16H21NO2/c1-4-16(3)10-11-8-6-7-9-12(11)14(17)13(16)15(18)19-5-2/h6-9,13,17H,4-5,10H2,1-3H3/b17-14+/t13?,16-/m1/s1
InChIKeyPLIQDTTZCSETDI-XKFZTFICSA-N
MW259.35 g/mol
LogP3.21
Rot. Bonds3

About ethyl (3R)-3-ethyl-1-imino-3-methyl-2,4-dihydronaphthalene-2-carboxylate

ethyl (3R)-3-ethyl-1-imino-3-methyl-2,4-dihydronaphthalene-2-carboxylate (PubChem CID 7071530) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl (3R)-3-ethyl-1-imino-3-methyl-2,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-ethyl-1-imino-3-methyl-2,4-dihydronaphthalene-2-carboxylate
PubChem CID7071530
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl (3R)-3-ethyl-1-imino-3-methyl-2,4-dihydronaphthalene-2-carboxylate
SMILES[H]/N=C1\c2ccccc2C[C@@](C)(CC)C1C(=O)OCC
InChIInChI=1S/C16H21NO2/c1-4-16(3)10-11-8-6-7-9-12(11)14(17)13(16)15(18)19-5-2/h6-9,13,17H,4-5,10H2,1-3H3/b17-14+/t13?,16-/m1/s1
InChIKeyPLIQDTTZCSETDI-XKFZTFICSA-N
XLogP3.21
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912
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CID 59851585
diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
CID 10495794
ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 163595725
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ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate
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diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
ethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate
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ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate
CID 102511368
ethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate
CID 56630306
ethyl 2'-oxo-1-phosphanylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentane]-1'-carboxylate
CID 59550601
ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate
CID 134953328

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-ethyl-1-imino-3-methyl-2,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of ethyl (3R)-3-ethyl-1-imino-3-methyl-2,4-dihydronaphthalene-2-carboxylate (CID 7071530) is ethyl (3R)-3-ethyl-1-imino-3-methyl-2,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl (3R)-3-ethyl-1-imino-3-methyl-2,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl (3R)-3-ethyl-1-imino-3-methyl-2,4-dihydronaphthalene-2-carboxylate is [H]/N=C1\c2ccccc2C[C@@](C)(CC)C1C(=O)OCC.
What is the InChIKey of ethyl (3R)-3-ethyl-1-imino-3-methyl-2,4-dihydronaphthalene-2-carboxylate?
The InChIKey is PLIQDTTZCSETDI-XKFZTFICSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-16(3)10-11-8-6-7-9-12(11)14(17)13(16)15(18)19-5-2/h6-9,13,17H,4-5,10H2,1-3H3/b17-14+/t13?,16-/m1/s1.
What are the key properties of ethyl (3R)-3-ethyl-1-imino-3-methyl-2,4-dihydronaphthalene-2-carboxylate?
ethyl (3R)-3-ethyl-1-imino-3-methyl-2,4-dihydronaphthalene-2-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-ethyl-1-imino-3-methyl-2,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 7071530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).