(3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile

C23H26N2O3 — CID 42612635

IUPAC(3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](COCc1ccccc1)N(Cc1ccccc1)[C@@H]2C#N
InChIInChI=1S/C23H26N2O3/c1-23(2)27-21-19(13-24)25(14-17-9-5-3-6-10-17)20(22(21)28-23)16-26-15-18-11-7-4-8-12-18/h3-12,19-22H,14-16H2,1-2H3/t19-,20+,21+,22-/m1/s1
InChIKeyFUYJIFILUOGUIW-CLAROIROSA-N
MW378.47 g/mol
LogP3.50
Rot. Bonds6

About (3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile

(3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile (PubChem CID 42612635) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile.

Molecular Properties

Compound Name(3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile
PubChem CID42612635
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](COCc1ccccc1)N(Cc1ccccc1)[C@@H]2C#N
InChIInChI=1S/C23H26N2O3/c1-23(2)27-21-19(13-24)25(14-17-9-5-3-6-10-17)20(22(21)28-23)16-26-15-18-11-7-4-8-12-18/h3-12,19-22H,14-16H2,1-2H3/t19-,20+,21+,22-/m1/s1
InChIKeyFUYJIFILUOGUIW-CLAROIROSA-N
XLogP3.50
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile with MolForge

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Related Compounds

2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-phenylacetonitrile
CID 11142283
(3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 15384305
(3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile
CID 46188979
(1S,2S,3S,5S,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 46188980
(5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile
CID 56927013
6,7-Dibenzyloxy-3-oxo-tetrahydro-pyrrolo[1,2-c]oxaza-5-carbonitrile
CID 56927015
(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
CID 102140748
(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
CID 102140749
(3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]
CID 102183814
(2'S,3aR,5R,6R,6aR)-1'-benzyl-2,2,2'-trimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]
CID 134845130
N-[[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine
CID 134851520
(1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 135009090

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile?
The IUPAC name of (3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile (CID 42612635) is (3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile.
What is the SMILES notation for (3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile?
The canonical SMILES for (3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile is CC1(C)O[C@@H]2[C@H](O1)[C@H](COCc1ccccc1)N(Cc1ccccc1)[C@@H]2C#N.
What is the InChIKey of (3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile?
The InChIKey is FUYJIFILUOGUIW-CLAROIROSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-23(2)27-21-19(13-24)25(14-17-9-5-3-6-10-17)20(22(21)28-23)16-26-15-18-11-7-4-8-12-18/h3-12,19-22H,14-16H2,1-2H3/t19-,20+,21+,22-/m1/s1.
What are the key properties of (3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile?
(3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile has a molecular weight of 378.47 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile is sourced from PubChem (CID 42612635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).