[4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate

C21H27NO2 — CID 174776993

IUPAC[4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C21H27NO2/c1-21(2,3)20(23)24-22-13-11-16(12-14-22)15-18-9-6-8-17-7-4-5-10-19(17)18/h4-10,16H,11-15H2,1-3H3
InChIKeyIQMNIEASQCXZEN-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.60
Rot. Bonds3

About [4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate

[4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174776993) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is [4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174776993
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name[4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C21H27NO2/c1-21(2,3)20(23)24-22-13-11-16(12-14-22)15-18-9-6-8-17-7-4-5-10-19(17)18/h4-10,16H,11-15H2,1-3H3
InChIKeyIQMNIEASQCXZEN-UHFFFAOYSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(iodomethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174751295
[4-[(3-chloroanilino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174598916
(4-benzyl-2-methylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 175316100
(4-benzylpiperidin-1-yl) hydrogen carbonate
CID 90757299
[4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174448950
naphthalen-1-ylmethyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711326
[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174672498
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
[4-(2-hydroxyethyl)piperidin-1-yl] benzoate
CID 126581762
[4-(2-amino-4,4-dimethyl-3-oxopentyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174784804
1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908656
(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174442879

Frequently Asked Questions

What is the IUPAC name of [4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate (CID 174776993) is [4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(Cc2cccc3ccccc23)CC1.
What is the InChIKey of [4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is IQMNIEASQCXZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-21(2,3)20(23)24-22-13-11-16(12-14-22)15-18-9-6-8-17-7-4-5-10-19(17)18/h4-10,16H,11-15H2,1-3H3.
What are the key properties of [4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate?
[4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 325.45 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(naphthalen-1-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174776993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).