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

C17H19ClN2O3 — CID 120657669

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Oc2ccccc2)o1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C17H18N2O3.ClH/c20-17(19-10-12-8-18-9-13(12)11-19)15-6-7-16(22-15)21-14-4-2-1-3-5-14;/h1-7,12-13,18H,8-11H2;1H/t12-,13+;
InChIKeyPFUFJZAJSJOCDP-OEEJBDNKSA-N
MW334.80 g/mol
LogP2.79
Rot. Bonds3

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride (PubChem CID 120657669) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride
PubChem CID120657669
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Oc2ccccc2)o1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C17H18N2O3.ClH/c20-17(19-10-12-8-18-9-13(12)11-19)15-6-7-16(22-15)21-14-4-2-1-3-5-14;/h1-7,12-13,18H,8-11H2;1H/t12-,13+;
InChIKeyPFUFJZAJSJOCDP-OEEJBDNKSA-N
XLogP2.79
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone
CID 119416420
benzyl 1-(5-phenoxyfuran-2-carbonyl)azetidine-3-carboxylate
CID 75450126
[4-(methylamino)piperidin-1-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride
CID 119561915
(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(5-phenoxyfuran-2-yl)methanone
CID 166216191
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-phenoxyphenyl)methanone
CID 120655666
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-phenoxyfuran-2-yl)methanone
CID 56891178
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(methoxymethyl)furan-2-yl]methanone;hydrochloride
CID 120658032
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride
CID 120655650
[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone
CID 95885617
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 120658923
(2R)-1-(5-phenoxyfuran-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370875
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride
CID 120656242

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-phenoxyfuran-2-yl)methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride (CID 120657669) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride is Cl.O=C(c1ccc(Oc2ccccc2)o1)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-phenoxyfuran-2-yl)methanone;hydrochloride?
The InChIKey is PFUFJZAJSJOCDP-OEEJBDNKSA-N. The full InChI is InChI=1S/C17H18N2O3.ClH/c20-17(19-10-12-8-18-9-13(12)11-19)15-6-7-16(22-15)21-14-4-2-1-3-5-14;/h1-7,12-13,18H,8-11H2;1H/t12-,13+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride has a molecular weight of 334.80 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenoxyfuran-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120657669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).