2-pyridin-4-ylpropan-2-yl adamantane-1-carboxylate

C19H25NO2 — CID 10447478

IUPAC2-pyridin-4-ylpropan-2-yl adamantane-1-carboxylate
SMILESCC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIInChI=1S/C19H25NO2/c1-18(2,16-3-5-20-6-4-16)22-17(21)19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15H,7-12H2,1-2H3
InChIKeyNESWMMSOVUUTDH-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.08
Rot. Bonds3

About 2-pyridin-4-ylpropan-2-yl adamantane-1-carboxylate

2-pyridin-4-ylpropan-2-yl adamantane-1-carboxylate (PubChem CID 10447478) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 2-pyridin-4-ylpropan-2-yl adamantane-1-carboxylate.

Molecular Properties

Compound Name2-pyridin-4-ylpropan-2-yl adamantane-1-carboxylate
PubChem CID10447478
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name2-pyridin-4-ylpropan-2-yl adamantane-1-carboxylate
SMILESCC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIInChI=1S/C19H25NO2/c1-18(2,16-3-5-20-6-4-16)22-17(21)19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15H,7-12H2,1-2H3
InChIKeyNESWMMSOVUUTDH-UHFFFAOYSA-N
XLogP4.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-ylpropan-2-yl adamantane-1-carboxylate?
The IUPAC name of 2-pyridin-4-ylpropan-2-yl adamantane-1-carboxylate (CID 10447478) is 2-pyridin-4-ylpropan-2-yl adamantane-1-carboxylate.
What is the SMILES notation for 2-pyridin-4-ylpropan-2-yl adamantane-1-carboxylate?
The canonical SMILES for 2-pyridin-4-ylpropan-2-yl adamantane-1-carboxylate is CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1.
What is the InChIKey of 2-pyridin-4-ylpropan-2-yl adamantane-1-carboxylate?
The InChIKey is NESWMMSOVUUTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-18(2,16-3-5-20-6-4-16)22-17(21)19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15H,7-12H2,1-2H3.
What are the key properties of 2-pyridin-4-ylpropan-2-yl adamantane-1-carboxylate?
2-pyridin-4-ylpropan-2-yl adamantane-1-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-ylpropan-2-yl adamantane-1-carboxylate is sourced from PubChem (CID 10447478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).