methyl 1-(1-adamantylmethyl)piperidine-4-carboxylate

C18H29NO2 — CID 60718597

IUPACmethyl 1-(1-adamantylmethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C18H29NO2/c1-21-17(20)16-2-4-19(5-3-16)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-12H2,1H3
InChIKeyXCFMLOOFYUJYME-UHFFFAOYSA-N
MW291.43 g/mol
LogP3.09
Rot. Bonds3

About methyl 1-(1-adamantylmethyl)piperidine-4-carboxylate

methyl 1-(1-adamantylmethyl)piperidine-4-carboxylate (PubChem CID 60718597) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is methyl 1-(1-adamantylmethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-adamantylmethyl)piperidine-4-carboxylate
PubChem CID60718597
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Namemethyl 1-(1-adamantylmethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C18H29NO2/c1-21-17(20)16-2-4-19(5-3-16)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-12H2,1H3
InChIKeyXCFMLOOFYUJYME-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-adamantylmethyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(1-adamantylmethyl)piperidine-4-carboxylate (CID 60718597) is methyl 1-(1-adamantylmethyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(1-adamantylmethyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(1-adamantylmethyl)piperidine-4-carboxylate is COC(=O)C1CCN(CC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of methyl 1-(1-adamantylmethyl)piperidine-4-carboxylate?
The InChIKey is XCFMLOOFYUJYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-21-17(20)16-2-4-19(5-3-16)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-12H2,1H3.
What are the key properties of methyl 1-(1-adamantylmethyl)piperidine-4-carboxylate?
methyl 1-(1-adamantylmethyl)piperidine-4-carboxylate has a molecular weight of 291.43 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-adamantylmethyl)piperidine-4-carboxylate is sourced from PubChem (CID 60718597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).