(3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile

C16H20N2O3 — CID 102360788

IUPAC(3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)CN(Cc1ccccc1)[C@H]2C#N
InChIInChI=1S/C16H20N2O3/c1-16(2)20-14-12(8-17)18(10-13(19)15(14)21-16)9-11-6-4-3-5-7-11/h3-7,12-15,19H,9-10H2,1-2H3/t12-,13-,14-,15+/m0/s1
InChIKeyVMSCNGZICOLNOE-ZQDZILKHSA-N
MW288.35 g/mol
LogP1.28
Rot. Bonds2

About (3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile

(3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 102360788) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name(3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile
PubChem CID102360788
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](O)CN(Cc1ccccc1)[C@H]2C#N
InChIInChI=1S/C16H20N2O3/c1-16(2)20-14-12(8-17)18(10-13(19)15(14)21-16)9-11-6-4-3-5-7-11/h3-7,12-15,19H,9-10H2,1-2H3/t12-,13-,14-,15+/m0/s1
InChIKeyVMSCNGZICOLNOE-ZQDZILKHSA-N
XLogP1.28
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile with MolForge

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Related Compounds

(3aS,4S,7R,7aR)-5-benzyl-2,2-dimethyl-4-(2-naphthalen-1-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 122367297
(3aR,4R,8R,8aR)-6-benzyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine-4,8-diol
CID 10424474
(3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 139184240
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10869050
(1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol
CID 11277740
5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 123908325
1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584
(3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol
CID 118651472
6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile
CID 73175458
(1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol
CID 139206220
1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile
CID 83851177

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of (3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile (CID 102360788) is (3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for (3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for (3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile is CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)CN(Cc1ccccc1)[C@H]2C#N.
What is the InChIKey of (3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is VMSCNGZICOLNOE-ZQDZILKHSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2)20-14-12(8-17)18(10-13(19)15(14)21-16)9-11-6-4-3-5-7-11/h3-7,12-15,19H,9-10H2,1-2H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of (3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile?
(3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 288.35 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 102360788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).