1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

C17H19NO6 — CID 166300770

IUPAC1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESCOc1cccc2c1OCC(NC(=O)C13CC(C(=O)O)(CO1)C3)C2
InChIInChI=1S/C17H19NO6/c1-22-12-4-2-3-10-5-11(6-23-13(10)12)18-14(19)17-7-16(8-17,9-24-17)15(20)21/h2-4,11H,5-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyJCOWNZIEEKHNAA-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.75
Rot. Bonds4

About 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (PubChem CID 166300770) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.

Molecular Properties

Compound Name1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
PubChem CID166300770
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESCOc1cccc2c1OCC(NC(=O)C13CC(C(=O)O)(CO1)C3)C2
InChIInChI=1S/C17H19NO6/c1-22-12-4-2-3-10-5-11(6-23-13(10)12)18-14(19)17-7-16(8-17,9-24-17)15(20)21/h2-4,11H,5-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyJCOWNZIEEKHNAA-UHFFFAOYSA-N
XLogP0.75
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide
CID 95568985
N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]thiomorpholine-4-carboxamide
CID 95977711
(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7023638
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 137222532
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide
CID 129396888
N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide
CID 129396887
3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 95977707
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
CID 131932776
1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea
CID 126776076
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-(prop-2-enoylamino)benzamide
CID 166412042
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)benzenesulfonamide
CID 53209975
2-cyclopropyl-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-1H-pyrrole-3-carboxamide
CID 126812603

Frequently Asked Questions

What is the IUPAC name of 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The IUPAC name of 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (CID 166300770) is 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.
What is the SMILES notation for 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The canonical SMILES for 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is COc1cccc2c1OCC(NC(=O)C13CC(C(=O)O)(CO1)C3)C2.
What is the InChIKey of 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The InChIKey is JCOWNZIEEKHNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-22-12-4-2-3-10-5-11(6-23-13(10)12)18-14(19)17-7-16(8-17,9-24-17)15(20)21/h2-4,11H,5-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is sourced from PubChem (CID 166300770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).