3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d][1,2]oxazole

C15H20N2O — CID 3993687

IUPAC3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d][1,2]oxazole
SMILESC1Cc2c(C34CC5CC(CC(C5)C3)C4)noc2N1
InChIInChI=1S/C15H20N2O/c1-2-16-14-12(1)13(17-18-14)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-11,16H,1-8H2
InChIKeySUQXWPCVQOJMNB-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.11
Rot. Bonds1

About 3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d][1,2]oxazole

3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d][1,2]oxazole (PubChem CID 3993687) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d][1,2]oxazole.

Molecular Properties

Compound Name3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d][1,2]oxazole
PubChem CID3993687
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d][1,2]oxazole
SMILESC1Cc2c(C34CC5CC(CC(C5)C3)C4)noc2N1
InChIInChI=1S/C15H20N2O/c1-2-16-14-12(1)13(17-18-14)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-11,16H,1-8H2
InChIKeySUQXWPCVQOJMNB-UHFFFAOYSA-N
XLogP3.11
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d][1,2]oxazole?
The IUPAC name of 3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d][1,2]oxazole (CID 3993687) is 3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d][1,2]oxazole.
What is the SMILES notation for 3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d][1,2]oxazole?
The canonical SMILES for 3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d][1,2]oxazole is C1Cc2c(C34CC5CC(CC(C5)C3)C4)noc2N1.
What is the InChIKey of 3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d][1,2]oxazole?
The InChIKey is SUQXWPCVQOJMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-2-16-14-12(1)13(17-18-14)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-11,16H,1-8H2.
What are the key properties of 3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d][1,2]oxazole?
3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d][1,2]oxazole has a molecular weight of 244.34 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d][1,2]oxazole is sourced from PubChem (CID 3993687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).