N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine

C17H29N3O2 — CID 119051436

IUPACN-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCOC1CC(NC(C)c2nc(C(C)(C)C)no2)C12CCC2
InChIInChI=1S/C17H29N3O2/c1-6-21-13-10-12(17(13)8-7-9-17)18-11(2)14-19-15(20-22-14)16(3,4)5/h11-13,18H,6-10H2,1-5H3
InChIKeySNUZQLOGBOZKJS-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.37
Rot. Bonds5

About N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine

N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine (PubChem CID 119051436) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine.

Molecular Properties

Compound NameN-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine
PubChem CID119051436
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC NameN-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCOC1CC(NC(C)c2nc(C(C)(C)C)no2)C12CCC2
InChIInChI=1S/C17H29N3O2/c1-6-21-13-10-12(17(13)8-7-9-17)18-11(2)14-19-15(20-22-14)16(3,4)5/h11-13,18H,6-10H2,1-5H3
InChIKeySNUZQLOGBOZKJS-UHFFFAOYSA-N
XLogP3.37
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The IUPAC name of N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine (CID 119051436) is N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine.
What is the SMILES notation for N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The canonical SMILES for N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine is CCOC1CC(NC(C)c2nc(C(C)(C)C)no2)C12CCC2.
What is the InChIKey of N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The InChIKey is SNUZQLOGBOZKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-6-21-13-10-12(17(13)8-7-9-17)18-11(2)14-19-15(20-22-14)16(3,4)5/h11-13,18H,6-10H2,1-5H3.
What are the key properties of N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine?
N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine has a molecular weight of 307.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine is sourced from PubChem (CID 119051436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).