5-tert-butyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one

C16H25NO3 — CID 54857217

IUPAC5-tert-butyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCC(C)C12OC3C(O)C4CC3C1C4C(=O)N2C(C)(C)C
InChIInChI=1S/C16H25NO3/c1-7(2)16-11-9-6-8(12(18)13(9)20-16)10(11)14(19)17(16)15(3,4)5/h7-13,18H,6H2,1-5H3
InChIKeyPEOZHHROIAYCSA-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.62
Rot. Bonds1

About 5-tert-butyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one

5-tert-butyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (PubChem CID 54857217) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 5-tert-butyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.

Molecular Properties

Compound Name5-tert-butyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
PubChem CID54857217
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name5-tert-butyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCC(C)C12OC3C(O)C4CC3C1C4C(=O)N2C(C)(C)C
InChIInChI=1S/C16H25NO3/c1-7(2)16-11-9-6-8(12(18)13(9)20-16)10(11)14(19)17(16)15(3,4)5/h7-13,18H,6H2,1-5H3
InChIKeyPEOZHHROIAYCSA-UHFFFAOYSA-N
XLogP1.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The IUPAC name of 5-tert-butyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (CID 54857217) is 5-tert-butyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.
What is the SMILES notation for 5-tert-butyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The canonical SMILES for 5-tert-butyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is CC(C)C12OC3C(O)C4CC3C1C4C(=O)N2C(C)(C)C.
What is the InChIKey of 5-tert-butyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The InChIKey is PEOZHHROIAYCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-7(2)16-11-9-6-8(12(18)13(9)20-16)10(11)14(19)17(16)15(3,4)5/h7-13,18H,6H2,1-5H3.
What are the key properties of 5-tert-butyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
5-tert-butyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one has a molecular weight of 279.38 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is sourced from PubChem (CID 54857217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).