7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C12H12ClNO4 — CID 106683514

IUPAC7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2C(=O)c1ccoc1Cl
InChIInChI=1S/C12H12ClNO4/c13-10-7(3-4-18-10)11(15)14-6-1-2-9(14)8(5-6)12(16)17/h3-4,6,8-9H,1-2,5H2,(H,16,17)
InChIKeyRCUNQKWFZCHQMR-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.01
Rot. Bonds2

About 7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 106683514) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID106683514
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2C(=O)c1ccoc1Cl
InChIInChI=1S/C12H12ClNO4/c13-10-7(3-4-18-10)11(15)14-6-1-2-9(14)8(5-6)12(16)17/h3-4,6,8-9H,1-2,5H2,(H,16,17)
InChIKeyRCUNQKWFZCHQMR-UHFFFAOYSA-N
XLogP2.01
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 107997952
7-(pyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 103116928
7-(1-methylpyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 103116926
(2-chlorofuran-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 106686990
1-(2-chlorofuran-3-carbonyl)azetidine-3-carboxylic acid
CID 106683486
(2-chlorofuran-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 106685117
(2R)-1-(2-chlorofuran-3-carbonyl)piperidine-2-carboxylic acid
CID 106683530
7-[(4-bromo-3-chlorophenyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 107614612
7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 154743025
(2-chlorofuran-3-yl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 106685458
(2-chlorofuran-3-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 106687354
(2-chlorofuran-3-yl)-cyclohexylmethanone
CID 106690833

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 106683514) is 7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CCC1N2C(=O)c1ccoc1Cl.
What is the InChIKey of 7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is RCUNQKWFZCHQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c13-10-7(3-4-18-10)11(15)14-6-1-2-9(14)8(5-6)12(16)17/h3-4,6,8-9H,1-2,5H2,(H,16,17).
What are the key properties of 7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 269.68 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 106683514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).