[6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate

C19H23NO4 — CID 118877396

IUPAC[6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
SMILESCC(=O)OC1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1
InChIInChI=1S/C19H23NO4/c1-12(21)24-17-5-4-13-8-14(2-3-15(13)9-17)16-6-7-19(10-16)11-23-18(22)20-19/h2-3,8,16-17H,4-7,9-11H2,1H3,(H,20,22)/t16-,17?,19+/m0/s1
InChIKeyVBJMIWJBOXAMMQ-LVLJQFTKSA-N
MW329.40 g/mol
LogP2.85
Rot. Bonds2

About [6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate

[6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate (PubChem CID 118877396) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is [6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
PubChem CID118877396
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name[6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
SMILESCC(=O)OC1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1
InChIInChI=1S/C19H23NO4/c1-12(21)24-17-5-4-13-8-14(2-3-15(13)9-17)16-6-7-19(10-16)11-23-18(22)20-19/h2-3,8,16-17H,4-7,9-11H2,1H3,(H,20,22)/t16-,17?,19+/m0/s1
InChIKeyVBJMIWJBOXAMMQ-LVLJQFTKSA-N
XLogP2.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate?
The IUPAC name of [6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate (CID 118877396) is [6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate?
The canonical SMILES for [6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate is CC(=O)OC1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1.
What is the InChIKey of [6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate?
The InChIKey is VBJMIWJBOXAMMQ-LVLJQFTKSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12(21)24-17-5-4-13-8-14(2-3-15(13)9-17)16-6-7-19(10-16)11-23-18(22)20-19/h2-3,8,16-17H,4-7,9-11H2,1H3,(H,20,22)/t16-,17?,19+/m0/s1.
What are the key properties of [6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate?
[6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate has a molecular weight of 329.40 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 118877396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).