dimethyl 1-[(1R)-1-naphthalen-2-ylethyl]piperidine-4,4-dicarboxylate

C21H25NO4 — CID 46854256

IUPACdimethyl 1-[(1R)-1-naphthalen-2-ylethyl]piperidine-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCN([C@H](C)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C21H25NO4/c1-15(17-9-8-16-6-4-5-7-18(16)14-17)22-12-10-21(11-13-22,19(23)25-2)20(24)26-3/h4-9,14-15H,10-13H2,1-3H3/t15-/m1/s1
InChIKeyAZAOMOYRACXESB-OAHLLOKOSA-N
MW355.43 g/mol
LogP3.33
Rot. Bonds4

About dimethyl 1-[(1R)-1-naphthalen-2-ylethyl]piperidine-4,4-dicarboxylate

dimethyl 1-[(1R)-1-naphthalen-2-ylethyl]piperidine-4,4-dicarboxylate (PubChem CID 46854256) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is dimethyl 1-[(1R)-1-naphthalen-2-ylethyl]piperidine-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(1R)-1-naphthalen-2-ylethyl]piperidine-4,4-dicarboxylate
PubChem CID46854256
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namedimethyl 1-[(1R)-1-naphthalen-2-ylethyl]piperidine-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCN([C@H](C)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C21H25NO4/c1-15(17-9-8-16-6-4-5-7-18(16)14-17)22-12-10-21(11-13-22,19(23)25-2)20(24)26-3/h4-9,14-15H,10-13H2,1-3H3/t15-/m1/s1
InChIKeyAZAOMOYRACXESB-OAHLLOKOSA-N
XLogP3.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-naphthalen-2-ylethyl)piperidine-4-carboxylic acid
CID 65054272
1-[(1R)-1-naphthalen-2-ylethyl]piperazine
CID 93464443
N-cyclopropyl-1-[(1R)-1-naphthalen-2-ylethyl]piperidine-4-carboxamide
CID 94651891
N-[[1-(1-naphthalen-2-ylethyl)piperidin-4-yl]methyl]ethanamine
CID 119927809
N-[1-[(1R)-1-naphthalen-2-ylethyl]piperidin-4-yl]benzamide
CID 51966883
N-methyl-1-[1-(1-naphthalen-2-ylethyl)piperidin-4-yl]methanamine;hydrochloride
CID 119922301
methyl 2-naphthalen-2-yl-2-pyrrolidin-1-ylacetate
CID 116860560
4-(2-methylpyrazol-3-yl)-1-(1-naphthalen-2-ylethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid
CID 166265384
1-(1-naphthalen-2-ylethyl)piperidin-4-amine;hydrochloride
CID 119907327
1-(1-naphthalen-2-ylethyl)-1,4-diazepane
CID 61058086
methyl (3R)-3-fluoro-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 97184677
methyl 3-fluoro-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 169407977

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(1R)-1-naphthalen-2-ylethyl]piperidine-4,4-dicarboxylate?
The IUPAC name of dimethyl 1-[(1R)-1-naphthalen-2-ylethyl]piperidine-4,4-dicarboxylate (CID 46854256) is dimethyl 1-[(1R)-1-naphthalen-2-ylethyl]piperidine-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(1R)-1-naphthalen-2-ylethyl]piperidine-4,4-dicarboxylate?
The canonical SMILES for dimethyl 1-[(1R)-1-naphthalen-2-ylethyl]piperidine-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)CCN([C@H](C)c2ccc3ccccc3c2)CC1.
What is the InChIKey of dimethyl 1-[(1R)-1-naphthalen-2-ylethyl]piperidine-4,4-dicarboxylate?
The InChIKey is AZAOMOYRACXESB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15(17-9-8-16-6-4-5-7-18(16)14-17)22-12-10-21(11-13-22,19(23)25-2)20(24)26-3/h4-9,14-15H,10-13H2,1-3H3/t15-/m1/s1.
What are the key properties of dimethyl 1-[(1R)-1-naphthalen-2-ylethyl]piperidine-4,4-dicarboxylate?
dimethyl 1-[(1R)-1-naphthalen-2-ylethyl]piperidine-4,4-dicarboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(1R)-1-naphthalen-2-ylethyl]piperidine-4,4-dicarboxylate is sourced from PubChem (CID 46854256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).