3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C14H17NO4 — CID 2772052

IUPAC3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2
InChIInChI=1S/C14H17NO4/c16-12-11-10(13(17)18)9-5-6-14(11,19-9)7-15(12)8-3-1-2-4-8/h5-6,8-11H,1-4,7H2,(H,17,18)
InChIKeySZDGAPWYJPRMQH-UHFFFAOYSA-N
MW263.29 g/mol
LogP0.80
Rot. Bonds2

About 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 2772052) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID2772052
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2
InChIInChI=1S/C14H17NO4/c16-12-11-10(13(17)18)9-5-6-14(11,19-9)7-15(12)8-3-1-2-4-8/h5-6,8-11H,1-4,7H2,(H,17,18)
InChIKeySZDGAPWYJPRMQH-UHFFFAOYSA-N
XLogP0.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Methyl 1-oxo-2-(propan-2-yl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3154614
2-[1-(Ethoxycarbonyl)piperidin-4-yl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 4914572
Ethyl 2-[6-(cyclopentylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5307624
Sbb012217
CID 3151656
(3aS,6R,7aR)-propyl 2-(3-methoxypropyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389722
butyl (3aS,6R,7aR)-2-(3-methoxypropyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389826
Ethyl 2-cyclopentyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 651859
Propan-2-yl 1-oxo-2-(tetrahydrofuran-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 645004
4-Oxo-3-(tetrahydro-furan-2-ylmethyl)-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid methyl ester
CID 651532
2-(3-Methoxypropyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 2772032
Methyl 2-(butan-2-yl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3154649
4-Oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid
CID 3157050

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 2772052) is 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is O=C(O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2.
What is the InChIKey of 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is SZDGAPWYJPRMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-12-11-10(13(17)18)9-5-6-14(11,19-9)7-15(12)8-3-1-2-4-8/h5-6,8-11H,1-4,7H2,(H,17,18).
What are the key properties of 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 2772052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).