3-(oxolan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H17NO5 — CID 3616929

IUPAC3-(oxolan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)NCC1CCCO1
InChIInChI=1S/C13H17NO5/c15-12(14-6-7-2-1-5-18-7)10-8-3-4-9(19-8)11(10)13(16)17/h3-4,7-11H,1-2,5-6H2,(H,14,15)(H,16,17)
InChIKeyWTXGQSXRJUJEMT-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.06
Rot. Bonds4

About 3-(oxolan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(oxolan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3616929) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(oxolan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3616929
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3-(oxolan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)NCC1CCCO1
InChIInChI=1S/C13H17NO5/c15-12(14-6-7-2-1-5-18-7)10-8-3-4-9(19-8)11(10)13(16)17/h3-4,7-11H,1-2,5-6H2,(H,14,15)(H,16,17)
InChIKeyWTXGQSXRJUJEMT-UHFFFAOYSA-N
XLogP-0.06
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Methoxypropyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 2772032
4-Oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid
CID 3157050
3-{[2-(Cyclohex-1-en-1-yl)ethyl]carbamoyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931752
(1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;N-methylmethanamine
CID 49796886
3-(2-Methoxy-ethyl)-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid
CID 3151654
N-[[(1S,2R,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]acetamide
CID 44387187
methanamine;(1S,4R)-3-(methylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 49796894
Stk364473
CID 2772033
2-Ethyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 3151652
2-(Butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 245793
1-Oxo-2-(tetrahydrofuran-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 2772043
3-(4-Carbamoyl-piperidine-1-carbonyl)-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3148335

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(oxolan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3616929) is 3-(oxolan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(oxolan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(oxolan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(O2)C1C(=O)NCC1CCCO1.
What is the InChIKey of 3-(oxolan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is WTXGQSXRJUJEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c15-12(14-6-7-2-1-5-18-7)10-8-3-4-9(19-8)11(10)13(16)17/h3-4,7-11H,1-2,5-6H2,(H,14,15)(H,16,17).
What are the key properties of 3-(oxolan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(oxolan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3616929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).