pyridin-3-ylmethyl adamantane-1-carboxylate

C17H21NO2 — CID 10826001

IUPACpyridin-3-ylmethyl adamantane-1-carboxylate
SMILESO=C(OCc1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21NO2/c19-16(20-11-12-2-1-3-18-10-12)17-7-13-4-14(8-17)6-15(5-13)9-17/h1-3,10,13-15H,4-9,11H2
InChIKeyNRWFQUHIGJOJDH-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.34
Rot. Bonds3

About pyridin-3-ylmethyl adamantane-1-carboxylate

pyridin-3-ylmethyl adamantane-1-carboxylate (PubChem CID 10826001) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is pyridin-3-ylmethyl adamantane-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl adamantane-1-carboxylate
PubChem CID10826001
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Namepyridin-3-ylmethyl adamantane-1-carboxylate
SMILESO=C(OCc1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21NO2/c19-16(20-11-12-2-1-3-18-10-12)17-7-13-4-14(8-17)6-15(5-13)9-17/h1-3,10,13-15H,4-9,11H2
InChIKeyNRWFQUHIGJOJDH-UHFFFAOYSA-N
XLogP3.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl adamantane-1-carboxylate?
The IUPAC name of pyridin-3-ylmethyl adamantane-1-carboxylate (CID 10826001) is pyridin-3-ylmethyl adamantane-1-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl adamantane-1-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl adamantane-1-carboxylate is O=C(OCc1cccnc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of pyridin-3-ylmethyl adamantane-1-carboxylate?
The InChIKey is NRWFQUHIGJOJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c19-16(20-11-12-2-1-3-18-10-12)17-7-13-4-14(8-17)6-15(5-13)9-17/h1-3,10,13-15H,4-9,11H2.
What are the key properties of pyridin-3-ylmethyl adamantane-1-carboxylate?
pyridin-3-ylmethyl adamantane-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl adamantane-1-carboxylate is sourced from PubChem (CID 10826001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).