methyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate

C16H17NO4 — CID 163233058

IUPACmethyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate
SMILESCOC(=O)c1cc(O)cc2ccc(NC(=O)C(C)C)cc12
InChIInChI=1S/C16H17NO4/c1-9(2)15(19)17-11-5-4-10-6-12(18)8-14(13(10)7-11)16(20)21-3/h4-9,18H,1-3H3,(H,17,19)
InChIKeyOTDLPAAVAOLPHU-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.93
Rot. Bonds3

About methyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate

methyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate (PubChem CID 163233058) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate
PubChem CID163233058
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namemethyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate
SMILESCOC(=O)c1cc(O)cc2ccc(NC(=O)C(C)C)cc12
InChIInChI=1S/C16H17NO4/c1-9(2)15(19)17-11-5-4-10-6-12(18)8-14(13(10)7-11)16(20)21-3/h4-9,18H,1-3H3,(H,17,19)
InChIKeyOTDLPAAVAOLPHU-UHFFFAOYSA-N
XLogP2.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate
CID 163232905
N-(6,8-dihydroxynaphthalen-2-yl)-2-methylpropanamide
CID 163233006
methyl 4-hydroxy-6-(2-methylpropanoylamino)naphthalene-2-carboxylate
CID 163232859
dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate
CID 9321663
methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112988412
methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate
CID 17175464
methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate
CID 119329500
methyl 5-hydroxy-2-(4-hydroxy-2-methoxycarbonylphenyl)benzoate
CID 132546246
trifluoro-[4-(2-methylpropanoylamino)phenyl]boranuide
CID 75176087
N-(1-aminoisoquinolin-6-yl)-2-methylpropanamide
CID 58181545
N-(6-hydroxynaphthalen-1-yl)-2-methylpropanamide
CID 170421531
4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496474

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate?
The IUPAC name of methyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate (CID 163233058) is methyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate?
The canonical SMILES for methyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate is COC(=O)c1cc(O)cc2ccc(NC(=O)C(C)C)cc12.
What is the InChIKey of methyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate?
The InChIKey is OTDLPAAVAOLPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-9(2)15(19)17-11-5-4-10-6-12(18)8-14(13(10)7-11)16(20)21-3/h4-9,18H,1-3H3,(H,17,19).
What are the key properties of methyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate?
methyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate is sourced from PubChem (CID 163233058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).