[(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate

C19H24N2O4 — CID 90075163

IUPAC[(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CC#N)N1Cc1ccccc1
InChIInChI=1S/C19H24N2O4/c1-13(22)23-12-16-18-17(24-19(2,3)25-18)15(9-10-20)21(16)11-14-7-5-4-6-8-14/h4-8,15-18H,9,11-12H2,1-3H3/t15-,16+,17-,18+/m0/s1
InChIKeySMWZYGAHHPBSHD-XWTMOSNGSA-N
MW344.41 g/mol
LogP2.24
Rot. Bonds5

About [(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate

[(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate (PubChem CID 90075163) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate
PubChem CID90075163
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name[(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CC#N)N1Cc1ccccc1
InChIInChI=1S/C19H24N2O4/c1-13(22)23-12-16-18-17(24-19(2,3)25-18)15(9-10-20)21(16)11-14-7-5-4-6-8-14/h4-8,15-18H,9,11-12H2,1-3H3/t15-,16+,17-,18+/m0/s1
InChIKeySMWZYGAHHPBSHD-XWTMOSNGSA-N
XLogP2.24
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate?
The IUPAC name of [(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate (CID 90075163) is [(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate is CC(=O)OC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CC#N)N1Cc1ccccc1.
What is the InChIKey of [(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate?
The InChIKey is SMWZYGAHHPBSHD-XWTMOSNGSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-13(22)23-12-16-18-17(24-19(2,3)25-18)15(9-10-20)21(16)11-14-7-5-4-6-8-14/h4-8,15-18H,9,11-12H2,1-3H3/t15-,16+,17-,18+/m0/s1.
What are the key properties of [(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate?
[(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate has a molecular weight of 344.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate is sourced from PubChem (CID 90075163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).