methyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate

C15H21NO3 — CID 171800886

IUPACmethyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCOC(=O)c1cc(OC[C@H](C)N)cc2c1CCCC2
InChIInChI=1S/C15H21NO3/c1-10(16)9-19-12-7-11-5-3-4-6-13(11)14(8-12)15(17)18-2/h7-8,10H,3-6,9,16H2,1-2H3/t10-/m0/s1
InChIKeyISFTVXHCAFHINP-JTQLQIEISA-N
MW263.34 g/mol
LogP2.08
Rot. Bonds4

About methyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate

methyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate (PubChem CID 171800886) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
PubChem CID171800886
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCOC(=O)c1cc(OC[C@H](C)N)cc2c1CCCC2
InChIInChI=1S/C15H21NO3/c1-10(16)9-19-12-7-11-5-3-4-6-13(11)14(8-12)15(17)18-2/h7-8,10H,3-6,9,16H2,1-2H3/t10-/m0/s1
InChIKeyISFTVXHCAFHINP-JTQLQIEISA-N
XLogP2.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethenyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 171800890
methyl 7-amino-6-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 84674999
methyl 3-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;methyl 3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 160683449
methyl 3-hydroxy-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 12725569
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 2-[4-[(2R)-2-aminopropoxy]phenyl]acetate
CID 22867083
dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate
CID 155584738
dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate
CID 44725366
methyl bicyclo[8.2.2]tetradeca-1(12),10,13-triene-11-carboxylate
CID 14957120
methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate
CID 13082513
methyl 1,3-dimethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13126292

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of methyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate (CID 171800886) is methyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate is COC(=O)c1cc(OC[C@H](C)N)cc2c1CCCC2.
What is the InChIKey of methyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The InChIKey is ISFTVXHCAFHINP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(16)9-19-12-7-11-5-3-4-6-13(11)14(8-12)15(17)18-2/h7-8,10H,3-6,9,16H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
methyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 171800886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).