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

C17H22N2O3 — CID 102360791

IUPAC(3aS,4S,7R,7aR)-5-benzyl-7-hydroxy-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile
SMILESCC1(C)O[C@@H]2[C@H](O)CN(Cc3ccccc3)[C@@H](C#N)[C@]2(C)O1
InChIInChI=1S/C17H22N2O3/c1-16(2)21-15-13(20)11-19(10-12-7-5-4-6-8-12)14(9-18)17(15,3)22-16/h4-8,13-15,20H,10-11H2,1-3H3/t13-,14+,15-,17+/m1/s1
InChIKeyUIFNZNCFIPMUGU-DLTWYDFYSA-N
MW302.37 g/mol
LogP1.67
Rot. Bonds2

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

(3aS,4S,7R,7aR)-5-benzyl-7-hydroxy-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 102360791) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3aS,4S,7R,7aR)-5-benzyl-7-hydroxy-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name(3aS,4S,7R,7aR)-5-benzyl-7-hydroxy-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile
PubChem CID102360791
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(3aS,4S,7R,7aR)-5-benzyl-7-hydroxy-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile
SMILESCC1(C)O[C@@H]2[C@H](O)CN(Cc3ccccc3)[C@@H](C#N)[C@]2(C)O1
InChIInChI=1S/C17H22N2O3/c1-16(2)21-15-13(20)11-19(10-12-7-5-4-6-8-12)14(9-18)17(15,3)22-16/h4-8,13-15,20H,10-11H2,1-3H3/t13-,14+,15-,17+/m1/s1
InChIKeyUIFNZNCFIPMUGU-DLTWYDFYSA-N
XLogP1.67
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834
2-N-Benzyl-2,6-dideoxy-2,6-imino-3,4-O-isopropylidene-D-allononitrile
CID 102360785
(3R,5R,6R,7S,8R,8aR)-6,7,8-trihydroxy-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
CID 10683845
Diols
CID 11150526
(2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile
CID 11290509
(4aS,7S,7aS)-1-benzyl-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 11471084
[(4R,5S)-5-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 24805375
(3aS,7S,7aR)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 24899382
(4aS,7S,7aS)-1-benzyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazine-4a,7-diol
CID 101838378
[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 102213658
(7R)-8-[(1R)-1-phenylethyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carbonitrile
CID 102337604
(7R)-8-[(1S)-1-phenylethyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carbonitrile
CID 102337605

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7R,7aR)-5-benzyl-7-hydroxy-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of (3aS,4S,7R,7aR)-5-benzyl-7-hydroxy-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile (CID 102360791) is (3aS,4S,7R,7aR)-5-benzyl-7-hydroxy-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for (3aS,4S,7R,7aR)-5-benzyl-7-hydroxy-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for (3aS,4S,7R,7aR)-5-benzyl-7-hydroxy-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile is CC1(C)O[C@@H]2[C@H](O)CN(Cc3ccccc3)[C@@H](C#N)[C@]2(C)O1.
What is the InChIKey of (3aS,4S,7R,7aR)-5-benzyl-7-hydroxy-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is UIFNZNCFIPMUGU-DLTWYDFYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-16(2)21-15-13(20)11-19(10-12-7-5-4-6-8-12)14(9-18)17(15,3)22-16/h4-8,13-15,20H,10-11H2,1-3H3/t13-,14+,15-,17+/m1/s1.
What are the key properties of (3aS,4S,7R,7aR)-5-benzyl-7-hydroxy-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile?
(3aS,4S,7R,7aR)-5-benzyl-7-hydroxy-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 302.37 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aR)-5-benzyl-7-hydroxy-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 102360791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).