methyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate

C15H17NO4 — CID 168594347

IUPACmethyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2cc(NCC(O)CO)ccc12
InChIInChI=1S/C15H17NO4/c1-20-15(19)14-4-2-3-10-7-11(5-6-13(10)14)16-8-12(18)9-17/h2-7,12,16-18H,8-9H2,1H3
InChIKeyLJJKLKQKVWZZNM-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.39
Rot. Bonds5

About methyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate

methyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate (PubChem CID 168594347) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate
PubChem CID168594347
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2cc(NCC(O)CO)ccc12
InChIInChI=1S/C15H17NO4/c1-20-15(19)14-4-2-3-10-7-11(5-6-13(10)14)16-8-12(18)9-17/h2-7,12,16-18H,8-9H2,1H3
InChIKeyLJJKLKQKVWZZNM-UHFFFAOYSA-N
XLogP1.39
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-formamidonaphthalene-1-carboxylate
CID 168651733
methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate
CID 168597109
dimethyl naphthalene-1,6-dicarboxylate
CID 11459190
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 6-methoxycarbonyloxynaphthalene-1-carboxylate
CID 22895779
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 6-carbamoylnaphthalene-1-carboxylate
CID 162353459
methyl 6-sulfanyloxynaphthalene-1-carboxylate
CID 143499050
methyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate
CID 168596031
4-(2,3-dihydroxypropylamino)phthalic acid
CID 168596094
methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate
CID 163232905

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate?
The IUPAC name of methyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate (CID 168594347) is methyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate?
The canonical SMILES for methyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate is COC(=O)c1cccc2cc(NCC(O)CO)ccc12.
What is the InChIKey of methyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate?
The InChIKey is LJJKLKQKVWZZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-20-15(19)14-4-2-3-10-7-11(5-6-13(10)14)16-8-12(18)9-17/h2-7,12,16-18H,8-9H2,1H3.
What are the key properties of methyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate?
methyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate is sourced from PubChem (CID 168594347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).