(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-acetamidoadamantane-1-carboxylate

C20H29N3O4 — CID 55544864

IUPAC(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCc1nc(C(C)(C)C)no1)(C3)C2
InChIInChI=1S/C20H29N3O4/c1-12(24)22-20-8-13-5-14(9-20)7-19(6-13,11-20)17(25)26-10-15-21-16(23-27-15)18(2,3)4/h13-14H,5-11H2,1-4H3,(H,22,24)
InChIKeyYROBPSAYQTXVQN-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.89
Rot. Bonds4

About (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-acetamidoadamantane-1-carboxylate

(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-acetamidoadamantane-1-carboxylate (PubChem CID 55544864) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-acetamidoadamantane-1-carboxylate
PubChem CID55544864
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCc1nc(C(C)(C)C)no1)(C3)C2
InChIInChI=1S/C20H29N3O4/c1-12(24)22-20-8-13-5-14(9-20)7-19(6-13,11-20)17(25)26-10-15-21-16(23-27-15)18(2,3)4/h13-14H,5-11H2,1-4H3,(H,22,24)
InChIKeyYROBPSAYQTXVQN-UHFFFAOYSA-N
XLogP2.89
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-acetamidoadamantane-1-carboxylate?
The IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-acetamidoadamantane-1-carboxylate (CID 55544864) is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-acetamidoadamantane-1-carboxylate is CC(=O)NC12CC3CC(C1)CC(C(=O)OCc1nc(C(C)(C)C)no1)(C3)C2.
What is the InChIKey of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-acetamidoadamantane-1-carboxylate?
The InChIKey is YROBPSAYQTXVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-12(24)22-20-8-13-5-14(9-20)7-19(6-13,11-20)17(25)26-10-15-21-16(23-27-15)18(2,3)4/h13-14H,5-11H2,1-4H3,(H,22,24).
What are the key properties of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-acetamidoadamantane-1-carboxylate?
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-acetamidoadamantane-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 55544864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).