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

C18H24N2O2 — CID 118214811

IUPAC2-[(3aS,4S,6R,6aR)-5-benzyl-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetonitrile
SMILESCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CC#N)N1Cc1ccccc1
InChIInChI=1S/C18H24N2O2/c1-4-14-16-17(22-18(2,3)21-16)15(10-11-19)20(14)12-13-8-6-5-7-9-13/h5-9,14-17H,4,10,12H2,1-3H3/t14-,15+,16-,17+/m1/s1
InChIKeyNTVSMNJTLFFPSX-TWMKSMIVSA-N
MW300.40 g/mol
LogP3.08
Rot. Bonds4

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

2-[(3aS,4S,6R,6aR)-5-benzyl-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetonitrile (PubChem CID 118214811) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[(3aS,4S,6R,6aR)-5-benzyl-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3aS,4S,6R,6aR)-5-benzyl-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetonitrile
PubChem CID118214811
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-[(3aS,4S,6R,6aR)-5-benzyl-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetonitrile
SMILESCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CC#N)N1Cc1ccccc1
InChIInChI=1S/C18H24N2O2/c1-4-14-16-17(22-18(2,3)21-16)15(10-11-19)20(14)12-13-8-6-5-7-9-13/h5-9,14-17H,4,10,12H2,1-3H3/t14-,15+,16-,17+/m1/s1
InChIKeyNTVSMNJTLFFPSX-TWMKSMIVSA-N
XLogP3.08
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4S,6R,6aR)-5-benzyl-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetonitrile?
The IUPAC name of 2-[(3aS,4S,6R,6aR)-5-benzyl-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetonitrile (CID 118214811) is 2-[(3aS,4S,6R,6aR)-5-benzyl-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetonitrile.
What is the SMILES notation for 2-[(3aS,4S,6R,6aR)-5-benzyl-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetonitrile?
The canonical SMILES for 2-[(3aS,4S,6R,6aR)-5-benzyl-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetonitrile is CC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CC#N)N1Cc1ccccc1.
What is the InChIKey of 2-[(3aS,4S,6R,6aR)-5-benzyl-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetonitrile?
The InChIKey is NTVSMNJTLFFPSX-TWMKSMIVSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-4-14-16-17(22-18(2,3)21-16)15(10-11-19)20(14)12-13-8-6-5-7-9-13/h5-9,14-17H,4,10,12H2,1-3H3/t14-,15+,16-,17+/m1/s1.
What are the key properties of 2-[(3aS,4S,6R,6aR)-5-benzyl-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetonitrile?
2-[(3aS,4S,6R,6aR)-5-benzyl-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetonitrile has a molecular weight of 300.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4S,6R,6aR)-5-benzyl-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetonitrile is sourced from PubChem (CID 118214811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).