(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H21FN2O4 — CID 72882792

IUPAC(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cccc(F)c1)N1C[C@H]2CN(C(=O)C3CCC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H21FN2O4/c20-15-6-2-5-13(7-15)17(24)22-9-14-8-21(16(23)12-3-1-4-12)10-19(14,11-22)18(25)26/h2,5-7,12,14H,1,3-4,8-11H2,(H,25,26)/t14-,19-/m1/s1
InChIKeyLEAACKHAWKFSQI-AUUYWEPGSA-N
MW360.39 g/mol
LogP1.61
Rot. Bonds3

About (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72882792) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72882792
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Name(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cccc(F)c1)N1C[C@H]2CN(C(=O)C3CCC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H21FN2O4/c20-15-6-2-5-13(7-15)17(24)22-9-14-8-21(16(23)12-3-1-4-12)10-19(14,11-22)18(25)26/h2,5-7,12,14H,1,3-4,8-11H2,(H,25,26)/t14-,19-/m1/s1
InChIKeyLEAACKHAWKFSQI-AUUYWEPGSA-N
XLogP1.61
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,6aR)-5-(2-chlorobenzoyl)-2-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887203
(3aR,6aR)-2-(cyclopentanecarbonyl)-5-(3,5-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72849691
(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72909597
[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 932369
[1-(3-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 3769094
(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(2,4-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 74237586
(3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133120155
(3aS,6aS)-5-(3-chlorobenzoyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 164639833
(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133120728
(3aS,6aR)-2-(3-iodobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684033
(3aS,6aR)-2-(1-benzoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682365
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72882792) is (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(c1cccc(F)c1)N1C[C@H]2CN(C(=O)C3CCC3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is LEAACKHAWKFSQI-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H21FN2O4/c20-15-6-2-5-13(7-15)17(24)22-9-14-8-21(16(23)12-3-1-4-12)10-19(14,11-22)18(25)26/h2,5-7,12,14H,1,3-4,8-11H2,(H,25,26)/t14-,19-/m1/s1.
What are the key properties of (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 360.39 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72882792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).