methyl 3-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;methyl 3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate

C24H28FNO4 — CID 160683449

IUPACmethyl 3-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;methyl 3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCOC(=O)c1cc(F)cc2c1CCCC2.COC(=O)c1cc(N)cc2c1CCCC2
InChIInChI=1S/C12H13FO2.C12H15NO2/c2*1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h6-7H,2-5H2,1H3;6-7H,2-5,13H2,1H3
InChIKeyROLKEVIPQAHFKQ-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.43
Rot. Bonds2

About methyl 3-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;methyl 3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate

methyl 3-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;methyl 3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate (PubChem CID 160683449) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is methyl 3-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;methyl 3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;methyl 3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate
PubChem CID160683449
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Namemethyl 3-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;methyl 3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCOC(=O)c1cc(F)cc2c1CCCC2.COC(=O)c1cc(N)cc2c1CCCC2
InChIInChI=1S/C12H13FO2.C12H15NO2/c2*1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h6-7H,2-5H2,1H3;6-7H,2-5,13H2,1H3
InChIKeyROLKEVIPQAHFKQ-UHFFFAOYSA-N
XLogP4.43
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxylate
CID 138987651
methyl 7-amino-6-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 84674999
methyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 171800886
methyl 3-hydroxy-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 12725569
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 3,5-diamino-2-fluorobenzoate
CID 171024354
N-(3-amino-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 130012074
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate
CID 11850314
methyl 6-(cyclohexylmethyl)-2,3-dihydro-1H-indene-4-carboxylate
CID 10858635
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
methyl 1,3-dimethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13126292

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;methyl 3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of methyl 3-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;methyl 3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate (CID 160683449) is methyl 3-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;methyl 3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl 3-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;methyl 3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl 3-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;methyl 3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate is COC(=O)c1cc(F)cc2c1CCCC2.COC(=O)c1cc(N)cc2c1CCCC2.
What is the InChIKey of methyl 3-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;methyl 3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The InChIKey is ROLKEVIPQAHFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2.C12H15NO2/c2*1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h6-7H,2-5H2,1H3;6-7H,2-5,13H2,1H3.
What are the key properties of methyl 3-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;methyl 3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
methyl 3-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;methyl 3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate has a molecular weight of 413.49 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;methyl 3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 160683449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).