dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate

C17H18O4 — CID 101238561

IUPACdimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](C)c1ccc2ccccc2c1
InChIInChI=1S/C17H18O4/c1-11(15(16(18)20-2)17(19)21-3)13-9-8-12-6-4-5-7-14(12)10-13/h4-11,15H,1-3H3/t11-/m0/s1
InChIKeyOOVNBJUMBRKZAT-NSHDSACASA-N
MW286.33 g/mol
LogP2.91
Rot. Bonds4

About dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate

dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate (PubChem CID 101238561) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate
PubChem CID101238561
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Namedimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](C)c1ccc2ccccc2c1
InChIInChI=1S/C17H18O4/c1-11(15(16(18)20-2)17(19)21-3)13-9-8-12-6-4-5-7-14(12)10-13/h4-11,15H,1-3H3/t11-/m0/s1
InChIKeyOOVNBJUMBRKZAT-NSHDSACASA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(R)-(4-methoxyphenyl)-naphthalen-2-ylmethyl]propanedioate
CID 134846640
methyl 2-naphthalen-2-yl-3-oxopropanoate
CID 175120157
methyl 2-(dimethylamino)-2-naphthalen-2-ylacetate
CID 116857164
methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
CID 23872060
methyl 2-acetamido-2-naphthalen-2-ylacetate
CID 45100878
methyl 3,3,3-trifluoro-2-naphthalen-2-ylpropanoate
CID 162623015
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
3-naphthalen-2-ylbutan-2-amine
CID 66436107
methyl 2-[amino(naphthalen-2-yl)methyl]butanoate
CID 116946047
(2R)-2-naphthalen-2-ylpropanamide
CID 101175106
2-naphthalen-2-ylpropanehydrazide
CID 116843954
dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate
CID 100977505

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate (CID 101238561) is dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](C)c1ccc2ccccc2c1.
What is the InChIKey of dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate?
The InChIKey is OOVNBJUMBRKZAT-NSHDSACASA-N. The full InChI is InChI=1S/C17H18O4/c1-11(15(16(18)20-2)17(19)21-3)13-9-8-12-6-4-5-7-14(12)10-13/h4-11,15H,1-3H3/t11-/m0/s1.
What are the key properties of dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate?
dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate has a molecular weight of 286.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate is sourced from PubChem (CID 101238561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).