(2-tert-butyl-3-pyridinyl) adamantane-1-carboxylate

C20H27NO2 — CID 23732873

IUPAC(2-tert-butyl-3-pyridinyl) adamantane-1-carboxylate
SMILESCC(C)(C)c1ncccc1OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO2/c1-19(2,3)17-16(5-4-6-21-17)23-18(22)20-10-13-7-14(11-20)9-15(8-13)12-20/h4-6,13-15H,7-12H2,1-3H3
InChIKeyMMLLOUYPTFKQQM-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.50
Rot. Bonds2

About (2-tert-butyl-3-pyridinyl) adamantane-1-carboxylate

(2-tert-butyl-3-pyridinyl) adamantane-1-carboxylate (PubChem CID 23732873) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2-tert-butyl-3-pyridinyl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(2-tert-butyl-3-pyridinyl) adamantane-1-carboxylate
PubChem CID23732873
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(2-tert-butyl-3-pyridinyl) adamantane-1-carboxylate
SMILESCC(C)(C)c1ncccc1OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO2/c1-19(2,3)17-16(5-4-6-21-17)23-18(22)20-10-13-7-14(11-20)9-15(8-13)12-20/h4-6,13-15H,7-12H2,1-3H3
InChIKeyMMLLOUYPTFKQQM-UHFFFAOYSA-N
XLogP4.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-3-pyridinyl) adamantane-1-carboxylate?
The IUPAC name of (2-tert-butyl-3-pyridinyl) adamantane-1-carboxylate (CID 23732873) is (2-tert-butyl-3-pyridinyl) adamantane-1-carboxylate.
What is the SMILES notation for (2-tert-butyl-3-pyridinyl) adamantane-1-carboxylate?
The canonical SMILES for (2-tert-butyl-3-pyridinyl) adamantane-1-carboxylate is CC(C)(C)c1ncccc1OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2-tert-butyl-3-pyridinyl) adamantane-1-carboxylate?
The InChIKey is MMLLOUYPTFKQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-19(2,3)17-16(5-4-6-21-17)23-18(22)20-10-13-7-14(11-20)9-15(8-13)12-20/h4-6,13-15H,7-12H2,1-3H3.
What are the key properties of (2-tert-butyl-3-pyridinyl) adamantane-1-carboxylate?
(2-tert-butyl-3-pyridinyl) adamantane-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-3-pyridinyl) adamantane-1-carboxylate is sourced from PubChem (CID 23732873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).