3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C16H16F2N2O5 — CID 118946461

IUPAC3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(NC1CC2CCC(C1)N2C(=O)O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H16F2N2O5/c17-16(18)24-12-4-1-8(5-13(12)25-16)14(21)19-9-6-10-2-3-11(7-9)20(10)15(22)23/h1,4-5,9-11H,2-3,6-7H2,(H,19,21)(H,22,23)
InChIKeyJQMAPRJQRKGOJK-UHFFFAOYSA-N
MW354.31 g/mol
LogP2.41
Rot. Bonds2

About 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 118946461) has the molecular formula C16H16F2N2O5 and a molecular weight of 354.31 g/mol. Its IUPAC name is 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID118946461
Molecular FormulaC16H16F2N2O5
Molecular Weight354.31 g/mol
Exact Mass354.10
IUPAC Name3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(NC1CC2CCC(C1)N2C(=O)O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H16F2N2O5/c17-16(18)24-12-4-1-8(5-13(12)25-16)14(21)19-9-6-10-2-3-11(7-9)20(10)15(22)23/h1,4-5,9-11H,2-3,6-7H2,(H,19,21)(H,22,23)
InChIKeyJQMAPRJQRKGOJK-UHFFFAOYSA-N
XLogP2.41
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 140823182
N-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 153443775
N-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 153449121
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 70654441
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 121413631
2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 74226075
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117331845
3-[3-[(4-fluoro-3-methylbenzoyl)amino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 77441765
(3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
CID 116998293
N-cyclopentyl-3-[(4-fluorobenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610411
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
CID 171948821
N-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-fluorobenzamide
CID 50903491

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 118946461) is 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(NC1CC2CCC(C1)N2C(=O)O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is JQMAPRJQRKGOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O5/c17-16(18)24-12-4-1-8(5-13(12)25-16)14(21)19-9-6-10-2-3-11(7-9)20(10)15(22)23/h1,4-5,9-11H,2-3,6-7H2,(H,19,21)(H,22,23).
What are the key properties of 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 354.31 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 118946461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).