[(1R)-1-pyridin-4-ylethyl] adamantane-1-carboxylate

C18H23NO2 — CID 10827014

IUPAC[(1R)-1-pyridin-4-ylethyl] adamantane-1-carboxylate
SMILESC[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIInChI=1S/C18H23NO2/c1-12(16-2-4-19-5-3-16)21-17(20)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3/t12-,13?,14?,15?,18?/m1/s1
InChIKeyUUOZAEVZNHYAIZ-QLFDAEIZSA-N
MW285.39 g/mol
LogP3.90
Rot. Bonds3

About [(1R)-1-pyridin-4-ylethyl] adamantane-1-carboxylate

[(1R)-1-pyridin-4-ylethyl] adamantane-1-carboxylate (PubChem CID 10827014) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is [(1R)-1-pyridin-4-ylethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(1R)-1-pyridin-4-ylethyl] adamantane-1-carboxylate
PubChem CID10827014
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name[(1R)-1-pyridin-4-ylethyl] adamantane-1-carboxylate
SMILESC[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIInChI=1S/C18H23NO2/c1-12(16-2-4-19-5-3-16)21-17(20)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3/t12-,13?,14?,15?,18?/m1/s1
InChIKeyUUOZAEVZNHYAIZ-QLFDAEIZSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,6-Diethylphenyl)(3-pyridinyl)methyl acetate
CID 5236931
Pyridin-3-yl-acetic acid adamantan-1-yl ester
CID 9816909
4-Pyridylmethyl 1-adamantanecarboxylate
CID 9838340
Adamantane-1-carboxylic acid (S)-1-pyridin-4-yl-ethyl ester
CID 9971194
2-Methyl-2-pyridin-3-yl-propionic acid adamantan-1-yl ester
CID 10380012
2-(4-Pyridyl)propan-2-yl 1-adamantanecarboxylate
CID 10447478
Adamantane-1-carboxylic acid 1-methyl-1-pyridin-3-yl-ethyl ester
CID 10566080
Adamantane-1-carboxylic acid (R)-1-pyridin-3-yl-ethyl ester
CID 10660816
2-Pyridin-3-yl-propionic acid adamantan-1-yl ester
CID 10684551
Pyridin-3-yl-acetic acid 2-methyl-adamantan-2-yl ester
CID 10684552
Adamantane-1-carboxylic acid (S)-1-pyridin-3-yl-ethyl ester
CID 10755577
Adamantane-1-carboxylic acid pyridin-3-ylmethyl ester
CID 10826001

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-pyridin-4-ylethyl] adamantane-1-carboxylate?
The IUPAC name of [(1R)-1-pyridin-4-ylethyl] adamantane-1-carboxylate (CID 10827014) is [(1R)-1-pyridin-4-ylethyl] adamantane-1-carboxylate.
What is the SMILES notation for [(1R)-1-pyridin-4-ylethyl] adamantane-1-carboxylate?
The canonical SMILES for [(1R)-1-pyridin-4-ylethyl] adamantane-1-carboxylate is C[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1.
What is the InChIKey of [(1R)-1-pyridin-4-ylethyl] adamantane-1-carboxylate?
The InChIKey is UUOZAEVZNHYAIZ-QLFDAEIZSA-N. The full InChI is InChI=1S/C18H23NO2/c1-12(16-2-4-19-5-3-16)21-17(20)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3/t12-,13?,14?,15?,18?/m1/s1.
What are the key properties of [(1R)-1-pyridin-4-ylethyl] adamantane-1-carboxylate?
[(1R)-1-pyridin-4-ylethyl] adamantane-1-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-pyridin-4-ylethyl] adamantane-1-carboxylate is sourced from PubChem (CID 10827014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).