(2-methyl-2-adamantyl) 2-pyridin-3-ylacetate

C18H23NO2 — CID 10684552

IUPAC(2-methyl-2-adamantyl) 2-pyridin-3-ylacetate
SMILESCC1(OC(=O)Cc2cccnc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H23NO2/c1-18(21-17(20)10-12-3-2-4-19-11-12)15-6-13-5-14(8-15)9-16(18)7-13/h2-4,11,13-16H,5-10H2,1H3
InChIKeyDBGZAEICQRQMAF-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.38
Rot. Bonds3

About (2-methyl-2-adamantyl) 2-pyridin-3-ylacetate

(2-methyl-2-adamantyl) 2-pyridin-3-ylacetate (PubChem CID 10684552) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-pyridin-3-ylacetate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-pyridin-3-ylacetate
PubChem CID10684552
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(2-methyl-2-adamantyl) 2-pyridin-3-ylacetate
SMILESCC1(OC(=O)Cc2cccnc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H23NO2/c1-18(21-17(20)10-12-3-2-4-19-11-12)15-6-13-5-14(8-15)9-16(18)7-13/h2-4,11,13-16H,5-10H2,1H3
InChIKeyDBGZAEICQRQMAF-UHFFFAOYSA-N
XLogP3.38
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-pyridin-3-ylacetate?
The IUPAC name of (2-methyl-2-adamantyl) 2-pyridin-3-ylacetate (CID 10684552) is (2-methyl-2-adamantyl) 2-pyridin-3-ylacetate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-pyridin-3-ylacetate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-pyridin-3-ylacetate is CC1(OC(=O)Cc2cccnc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-pyridin-3-ylacetate?
The InChIKey is DBGZAEICQRQMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-18(21-17(20)10-12-3-2-4-19-11-12)15-6-13-5-14(8-15)9-16(18)7-13/h2-4,11,13-16H,5-10H2,1H3.
What are the key properties of (2-methyl-2-adamantyl) 2-pyridin-3-ylacetate?
(2-methyl-2-adamantyl) 2-pyridin-3-ylacetate has a molecular weight of 285.39 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-pyridin-3-ylacetate is sourced from PubChem (CID 10684552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).