tert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate

C17H23NO3 — CID 89400444

IUPACtert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate
SMILESCCC12Cc3ccc(O)cc3CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-5-17-10-11-6-7-13(19)8-12(11)9-14(17)18(17)15(20)21-16(2,3)4/h6-8,14,19H,5,9-10H2,1-4H3
InChIKeyRNMVIRHGDDARDI-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.26
Rot. Bonds1

About tert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate

tert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate (PubChem CID 89400444) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate
PubChem CID89400444
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate
SMILESCCC12Cc3ccc(O)cc3CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-5-17-10-11-6-7-13(19)8-12(11)9-14(17)18(17)15(20)21-16(2,3)4/h6-8,14,19H,5,9-10H2,1-4H3
InChIKeyRNMVIRHGDDARDI-UHFFFAOYSA-N
XLogP3.26
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate?
The IUPAC name of tert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate (CID 89400444) is tert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate.
What is the SMILES notation for tert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate?
The canonical SMILES for tert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate is CCC12Cc3ccc(O)cc3CC1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate?
The InChIKey is RNMVIRHGDDARDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-17-10-11-6-7-13(19)8-12(11)9-14(17)18(17)15(20)21-16(2,3)4/h6-8,14,19H,5,9-10H2,1-4H3.
What are the key properties of tert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate?
tert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate is sourced from PubChem (CID 89400444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).