(3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C15H19ClN2O — CID 120660903

IUPAC(3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.c1ccc2oc(CN3C[C@H]4CNC[C@H]4C3)cc2c1
InChIInChI=1S/C15H18N2O.ClH/c1-2-4-15-11(3-1)5-14(18-15)10-17-8-12-6-16-7-13(12)9-17;/h1-5,12-13,16H,6-10H2;1H/t12-,13+;
InChIKeyDVCSBIPNLVGXRG-OEEJBDNKSA-N
MW278.78 g/mol
LogP2.51
Rot. Bonds2

About (3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120660903) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is (3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120660903
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name(3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.c1ccc2oc(CN3C[C@H]4CNC[C@H]4C3)cc2c1
InChIInChI=1S/C15H18N2O.ClH/c1-2-4-15-11(3-1)5-14(18-15)10-17-8-12-6-16-7-13(12)9-17;/h1-5,12-13,16H,6-10H2;1H/t12-,13+;
InChIKeyDVCSBIPNLVGXRG-OEEJBDNKSA-N
XLogP2.51
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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Related Compounds

(4aS,7aS)-6-(1-benzofuran-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887013
(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine
CID 139674632
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole
CID 60917403
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CID 46914619
1-(1-benzofuran-2-ylmethyl)-3,3-dimethylpiperidine;hydrochloride
CID 57395907
(4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134712290
N-[[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241043
(3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol
CID 42196111
3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 46914618
[1-(1-benzofuran-2-ylmethyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780518
N-[(3S,4R)-1-(1-benzofuran-2-ylmethyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70771833
2-[(1R,5S)-3-(1-benzofuran-2-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 133122579

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120660903) is (3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cl.c1ccc2oc(CN3C[C@H]4CNC[C@H]4C3)cc2c1.
What is the InChIKey of (3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is DVCSBIPNLVGXRG-OEEJBDNKSA-N. The full InChI is InChI=1S/C15H18N2O.ClH/c1-2-4-15-11(3-1)5-14(18-15)10-17-8-12-6-16-7-13(12)9-17;/h1-5,12-13,16H,6-10H2;1H/t12-,13+;.
What are the key properties of (3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 278.78 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120660903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).