(2,6-dimethyl-3-pyridinyl) adamantane-1-carboxylate

C18H23NO2 — CID 2827985

IUPAC(2,6-dimethyl-3-pyridinyl) adamantane-1-carboxylate
SMILESCc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1
InChIInChI=1S/C18H23NO2/c1-11-3-4-16(12(2)19-11)21-17(20)18-8-13-5-14(9-18)7-15(6-13)10-18/h3-4,13-15H,5-10H2,1-2H3
InChIKeyHGEGZSTYXAOYQV-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.82
Rot. Bonds2

About (2,6-dimethyl-3-pyridinyl) adamantane-1-carboxylate

(2,6-dimethyl-3-pyridinyl) adamantane-1-carboxylate (PubChem CID 2827985) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2,6-dimethyl-3-pyridinyl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(2,6-dimethyl-3-pyridinyl) adamantane-1-carboxylate
PubChem CID2827985
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(2,6-dimethyl-3-pyridinyl) adamantane-1-carboxylate
SMILESCc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1
InChIInChI=1S/C18H23NO2/c1-11-3-4-16(12(2)19-11)21-17(20)18-8-13-5-14(9-18)7-15(6-13)10-18/h3-4,13-15H,5-10H2,1-2H3
InChIKeyHGEGZSTYXAOYQV-UHFFFAOYSA-N
XLogP3.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-3-pyridinyl) adamantane-1-carboxylate?
The IUPAC name of (2,6-dimethyl-3-pyridinyl) adamantane-1-carboxylate (CID 2827985) is (2,6-dimethyl-3-pyridinyl) adamantane-1-carboxylate.
What is the SMILES notation for (2,6-dimethyl-3-pyridinyl) adamantane-1-carboxylate?
The canonical SMILES for (2,6-dimethyl-3-pyridinyl) adamantane-1-carboxylate is Cc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1.
What is the InChIKey of (2,6-dimethyl-3-pyridinyl) adamantane-1-carboxylate?
The InChIKey is HGEGZSTYXAOYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-11-3-4-16(12(2)19-11)21-17(20)18-8-13-5-14(9-18)7-15(6-13)10-18/h3-4,13-15H,5-10H2,1-2H3.
What are the key properties of (2,6-dimethyl-3-pyridinyl) adamantane-1-carboxylate?
(2,6-dimethyl-3-pyridinyl) adamantane-1-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-3-pyridinyl) adamantane-1-carboxylate is sourced from PubChem (CID 2827985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).