[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate

C21H23ClN2O3 — CID 9270967

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESCc1ccccc1-c1noc(COC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)n1
InChIInChI=1S/C21H23ClN2O3/c1-13-4-2-3-5-16(13)18-23-17(27-24-18)11-26-19(25)20-7-14-6-15(8-20)10-21(22,9-14)12-20/h2-5,14-15H,6-12H2,1H3/t14-,15+,20?,21?
InChIKeyVOALBQSUJHBIFF-XFKLWTPLSA-N
MW386.88 g/mol
LogP4.67
Rot. Bonds4

About [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 9270967) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID9270967
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESCc1ccccc1-c1noc(COC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)n1
InChIInChI=1S/C21H23ClN2O3/c1-13-4-2-3-5-16(13)18-23-17(27-24-18)11-26-19(25)20-7-14-6-15(8-20)10-21(22,9-14)12-20/h2-5,14-15H,6-12H2,1H3/t14-,15+,20?,21?
InChIKeyVOALBQSUJHBIFF-XFKLWTPLSA-N
XLogP4.67
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate (CID 9270967) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate is Cc1ccccc1-c1noc(COC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)n1.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is VOALBQSUJHBIFF-XFKLWTPLSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-13-4-2-3-5-16(13)18-23-17(27-24-18)11-26-19(25)20-7-14-6-15(8-20)10-21(22,9-14)12-20/h2-5,14-15H,6-12H2,1H3/t14-,15+,20?,21?.
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 386.88 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 9270967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).