(1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

C20H26N2O5 — CID 7291704

IUPAC(1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCC(C)C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(C(C)C)C(=O)[C@H]21
InChIInChI=1S/C20H26N2O5/c1-10(2)9-20(19(26)27)15-14(17(24)22(11(3)4)18(15)25)16(21-20)12-7-5-6-8-13(12)23/h5-8,10-11,14-16,21,23H,9H2,1-4H3,(H,26,27)/t14-,15-,16-,20-/m0/s1
InChIKeyAHUNSMBXSCWDLT-ULMVMLMRSA-N
MW374.44 g/mol
LogP-0.45
Rot. Bonds5

About (1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

(1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 7291704) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

Compound Name(1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
PubChem CID7291704
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name(1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCC(C)C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(C(C)C)C(=O)[C@H]21
InChIInChI=1S/C20H26N2O5/c1-10(2)9-20(19(26)27)15-14(17(24)22(11(3)4)18(15)25)16(21-20)12-7-5-6-8-13(12)23/h5-8,10-11,14-16,21,23H,9H2,1-4H3,(H,26,27)/t14-,15-,16-,20-/m0/s1
InChIKeyAHUNSMBXSCWDLT-ULMVMLMRSA-N
XLogP-0.45
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The IUPAC name of (1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 7291704) is (1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.
What is the SMILES notation for (1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The canonical SMILES for (1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is CC(C)C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(C(C)C)C(=O)[C@H]21.
What is the InChIKey of (1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The InChIKey is AHUNSMBXSCWDLT-ULMVMLMRSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-10(2)9-20(19(26)27)15-14(17(24)22(11(3)4)18(15)25)16(21-20)12-7-5-6-8-13(12)23/h5-8,10-11,14-16,21,23H,9H2,1-4H3,(H,26,27)/t14-,15-,16-,20-/m0/s1.
What are the key properties of (1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
(1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate has a molecular weight of 374.44 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 7291704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).