3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H19NO5 — CID 60940498

IUPAC3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)CCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H19NO5/c1-20-10(16)3-2-6-15-13(17)11-8-4-5-9(7-8)12(11)14(18)19/h4-5,8-9,11-12H,2-3,6-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyRXMATBMVWFXJGZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.58
Rot. Bonds6

About 3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 60940498) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID60940498
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)CCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H19NO5/c1-20-10(16)3-2-6-15-13(17)11-8-4-5-9(7-8)12(11)14(18)19/h4-5,8-9,11-12H,2-3,6-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyRXMATBMVWFXJGZ-UHFFFAOYSA-N
XLogP0.58
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 60940498) is 3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC(=O)CCCNC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RXMATBMVWFXJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-20-10(16)3-2-6-15-13(17)11-8-4-5-9(7-8)12(11)14(18)19/h4-5,8-9,11-12H,2-3,6-7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 60940498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).