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

C16H21NO3 — CID 171800890

IUPACethenyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESC=COC(=O)c1cc(OC[C@H](C)N)cc2c1CCCC2
InChIInChI=1S/C16H21NO3/c1-3-19-16(18)15-9-13(20-10-11(2)17)8-12-6-4-5-7-14(12)15/h3,8-9,11H,1,4-7,10,17H2,2H3/t11-/m0/s1
InChIKeyILFAMBUNTLDLES-NSHDSACASA-N
MW275.35 g/mol
LogP2.59
Rot. Bonds5

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

ethenyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate (PubChem CID 171800890) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethenyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethenyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
PubChem CID171800890
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethenyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESC=COC(=O)c1cc(OC[C@H](C)N)cc2c1CCCC2
InChIInChI=1S/C16H21NO3/c1-3-19-16(18)15-9-13(20-10-11(2)17)8-12-6-4-5-7-14(12)15/h3,8-9,11H,1,4-7,10,17H2,2H3/t11-/m0/s1
InChIKeyILFAMBUNTLDLES-NSHDSACASA-N
XLogP2.59
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of ethenyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate (CID 171800890) is ethenyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethenyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for ethenyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate is C=COC(=O)c1cc(OC[C@H](C)N)cc2c1CCCC2.
What is the InChIKey of ethenyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The InChIKey is ILFAMBUNTLDLES-NSHDSACASA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-19-16(18)15-9-13(20-10-11(2)17)8-12-6-4-5-7-14(12)15/h3,8-9,11H,1,4-7,10,17H2,2H3/t11-/m0/s1.
What are the key properties of ethenyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
ethenyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-[(2S)-2-aminopropoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 171800890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).