3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H19NO4 — CID 82726138

IUPAC3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1OCCC1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H19NO4/c1-7-10(4-5-19-7)15-13(16)11-8-2-3-9(6-8)12(11)14(17)18/h2-3,7-12H,4-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyDNMDKLOLRBDLFT-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.80
Rot. Bonds3

About 3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 82726138) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID82726138
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1OCCC1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H19NO4/c1-7-10(4-5-19-7)15-13(16)11-8-2-3-9(6-8)12(11)14(17)18/h2-3,7-12H,4-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyDNMDKLOLRBDLFT-UHFFFAOYSA-N
XLogP0.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 82726138) is 3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1OCCC1NC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DNMDKLOLRBDLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-7-10(4-5-19-7)15-13(16)11-8-2-3-9(6-8)12(11)14(17)18/h2-3,7-12H,4-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 82726138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).