methyl 6-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C17H23NO3 — CID 58055621

IUPACmethyl 6-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(NC(=O)C(C)(C)C)C2
InChIInChI=1S/C17H23NO3/c1-17(2,3)16(20)18-14-8-7-11-9-13(15(19)21-4)6-5-12(11)10-14/h5-6,9,14H,7-8,10H2,1-4H3,(H,18,20)
InChIKeyTYJBONJCEGNDFB-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.49
Rot. Bonds2

About methyl 6-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylate

methyl 6-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 58055621) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 6-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID58055621
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl 6-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(NC(=O)C(C)(C)C)C2
InChIInChI=1S/C17H23NO3/c1-17(2,3)16(20)18-14-8-7-11-9-13(15(19)21-4)6-5-12(11)10-14/h5-6,9,14H,7-8,10H2,1-4H3,(H,18,20)
InChIKeyTYJBONJCEGNDFB-UHFFFAOYSA-N
XLogP2.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 6-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 58055621) is methyl 6-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)CCC(NC(=O)C(C)(C)C)C2.
What is the InChIKey of methyl 6-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is TYJBONJCEGNDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2,3)16(20)18-14-8-7-11-9-13(15(19)21-4)6-5-12(11)10-14/h5-6,9,14H,7-8,10H2,1-4H3,(H,18,20).
What are the key properties of methyl 6-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
methyl 6-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 58055621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).