[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone

C15H15ClN2O2 — CID 126790453

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone
SMILESO=C(c1cc2cc(Cl)ccc2o1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H15ClN2O2/c16-12-1-2-13-9(3-12)4-14(20-13)15(19)18-7-10-5-17-6-11(10)8-18/h1-4,10-11,17H,5-8H2/t10-,11+
InChIKeyHHBLQRQCTPAPBR-PHIMTYICSA-N
MW290.75 g/mol
LogP2.38
Rot. Bonds1

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone (PubChem CID 126790453) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone
PubChem CID126790453
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone
SMILESO=C(c1cc2cc(Cl)ccc2o1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H15ClN2O2/c16-12-1-2-13-9(3-12)4-14(20-13)15(19)18-7-10-5-17-6-11(10)8-18/h1-4,10-11,17H,5-8H2/t10-,11+
InChIKeyHHBLQRQCTPAPBR-PHIMTYICSA-N
XLogP2.38
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone with MolForge

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Related Compounds

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CID 58646827
(1R,9R)-11-(5-chloro-1-benzofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98139696
(5-chloro-1-benzofuran-2-yl)-[2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 134044267
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 66211015
(5-chloro-1-benzofuran-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 71944079
2-[4-(5-chloro-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid
CID 119247536
(5-chloro-1-benzofuran-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 27659688
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-chloroquinolin-2-yl)methanone;dihydrochloride
CID 126774460
3-bicyclo[3.1.0]hexanyl-(5-chloro-1-benzofuran-2-yl)methanone
CID 115808599
(5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone (CID 126790453) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone is O=C(c1cc2cc(Cl)ccc2o1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone?
The InChIKey is HHBLQRQCTPAPBR-PHIMTYICSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c16-12-1-2-13-9(3-12)4-14(20-13)15(19)18-7-10-5-17-6-11(10)8-18/h1-4,10-11,17H,5-8H2/t10-,11+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone has a molecular weight of 290.75 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 126790453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).