[(1S)-1-pyridin-3-ylethyl] adamantane-1-carboxylate

C18H23NO2 — CID 10755577

IUPAC[(1S)-1-pyridin-3-ylethyl] adamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIInChI=1S/C18H23NO2/c1-12(16-3-2-4-19-11-16)21-17(20)18-8-13-5-14(9-18)7-15(6-13)10-18/h2-4,11-15H,5-10H2,1H3/t12-,13?,14?,15?,18?/m0/s1
InChIKeyLKHIZGLEJFAWDX-IHWZXDPASA-N
MW285.39 g/mol
LogP3.90
Rot. Bonds3

About [(1S)-1-pyridin-3-ylethyl] adamantane-1-carboxylate

[(1S)-1-pyridin-3-ylethyl] adamantane-1-carboxylate (PubChem CID 10755577) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is [(1S)-1-pyridin-3-ylethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-pyridin-3-ylethyl] adamantane-1-carboxylate
PubChem CID10755577
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name[(1S)-1-pyridin-3-ylethyl] adamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIInChI=1S/C18H23NO2/c1-12(16-3-2-4-19-11-16)21-17(20)18-8-13-5-14(9-18)7-15(6-13)10-18/h2-4,11-15H,5-10H2,1H3/t12-,13?,14?,15?,18?/m0/s1
InChIKeyLKHIZGLEJFAWDX-IHWZXDPASA-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

Analyze [(1S)-1-pyridin-3-ylethyl] adamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-pyridin-3-ylethyl] adamantane-1-carboxylate?
The IUPAC name of [(1S)-1-pyridin-3-ylethyl] adamantane-1-carboxylate (CID 10755577) is [(1S)-1-pyridin-3-ylethyl] adamantane-1-carboxylate.
What is the SMILES notation for [(1S)-1-pyridin-3-ylethyl] adamantane-1-carboxylate?
The canonical SMILES for [(1S)-1-pyridin-3-ylethyl] adamantane-1-carboxylate is C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1.
What is the InChIKey of [(1S)-1-pyridin-3-ylethyl] adamantane-1-carboxylate?
The InChIKey is LKHIZGLEJFAWDX-IHWZXDPASA-N. The full InChI is InChI=1S/C18H23NO2/c1-12(16-3-2-4-19-11-16)21-17(20)18-8-13-5-14(9-18)7-15(6-13)10-18/h2-4,11-15H,5-10H2,1H3/t12-,13?,14?,15?,18?/m0/s1.
What are the key properties of [(1S)-1-pyridin-3-ylethyl] adamantane-1-carboxylate?
[(1S)-1-pyridin-3-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 [(1S)-1-pyridin-3-ylethyl] adamantane-1-carboxylate is sourced from PubChem (CID 10755577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).