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

C14H21NO3 — CID 43859616

IUPAC5-ethyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCCN1C(=O)C2C3CC4C(OC1(C(C)C)C42)C3O
InChIInChI=1S/C14H21NO3/c1-4-15-13(17)9-7-5-8-10(9)14(15,6(2)3)18-12(8)11(7)16/h6-12,16H,4-5H2,1-3H3
InChIKeyKLDJVKPOYBMPEF-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.84
Rot. Bonds2

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

5-ethyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (PubChem CID 43859616) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-ethyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.

Molecular Properties

Compound Name5-ethyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
PubChem CID43859616
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name5-ethyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCCN1C(=O)C2C3CC4C(OC1(C(C)C)C42)C3O
InChIInChI=1S/C14H21NO3/c1-4-15-13(17)9-7-5-8-10(9)14(15,6(2)3)18-12(8)11(7)16/h6-12,16H,4-5H2,1-3H3
InChIKeyKLDJVKPOYBMPEF-UHFFFAOYSA-N
XLogP0.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-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-ethyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (CID 43859616) is 5-ethyl-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-ethyl-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-ethyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is CCN1C(=O)C2C3CC4C(OC1(C(C)C)C42)C3O.
What is the InChIKey of 5-ethyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The InChIKey is KLDJVKPOYBMPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-15-13(17)9-7-5-8-10(9)14(15,6(2)3)18-12(8)11(7)16/h6-12,16H,4-5H2,1-3H3.
What are the key properties of 5-ethyl-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
5-ethyl-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 251.33 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-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 43859616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).