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

C12H17NO3 — CID 43859584

IUPAC9-hydroxy-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCC(C)N1C(=O)C2C3CC4C(OC1C42)C3O
InChIInChI=1S/C12H17NO3/c1-4(2)13-11(15)7-5-3-6-8(7)12(13)16-10(6)9(5)14/h4-10,12,14H,3H2,1-2H3
InChIKeyLJQMKEKZZVZCIG-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.20
Rot. Bonds1

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

9-hydroxy-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (PubChem CID 43859584) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 9-hydroxy-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.

Molecular Properties

Compound Name9-hydroxy-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
PubChem CID43859584
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name9-hydroxy-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCC(C)N1C(=O)C2C3CC4C(OC1C42)C3O
InChIInChI=1S/C12H17NO3/c1-4(2)13-11(15)7-5-3-6-8(7)12(13)16-10(6)9(5)14/h4-10,12,14H,3H2,1-2H3
InChIKeyLJQMKEKZZVZCIG-UHFFFAOYSA-N
XLogP0.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The IUPAC name of 9-hydroxy-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (CID 43859584) is 9-hydroxy-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.
What is the SMILES notation for 9-hydroxy-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The canonical SMILES for 9-hydroxy-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is CC(C)N1C(=O)C2C3CC4C(OC1C42)C3O.
What is the InChIKey of 9-hydroxy-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The InChIKey is LJQMKEKZZVZCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4(2)13-11(15)7-5-3-6-8(7)12(13)16-10(6)9(5)14/h4-10,12,14H,3H2,1-2H3.
What are the key properties of 9-hydroxy-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
9-hydroxy-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one has a molecular weight of 223.27 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is sourced from PubChem (CID 43859584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).