2-[4-(hydroxymethyl)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile

C11H18N2O3 — CID 21044340

IUPAC2-[4-(hydroxymethyl)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
SMILESCN1C(CO)C2OC(C)(C)OC2C1CC#N
InChIInChI=1S/C11H18N2O3/c1-11(2)15-9-7(4-5-12)13(3)8(6-14)10(9)16-11/h7-10,14H,4,6H2,1-3H3
InChIKeyUAVJTTDLOXEOON-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.10
Rot. Bonds2

About 2-[4-(hydroxymethyl)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile

2-[4-(hydroxymethyl)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile (PubChem CID 21044340) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
PubChem CID21044340
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-[4-(hydroxymethyl)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
SMILESCN1C(CO)C2OC(C)(C)OC2C1CC#N
InChIInChI=1S/C11H18N2O3/c1-11(2)15-9-7(4-5-12)13(3)8(6-14)10(9)16-11/h7-10,14H,4,6H2,1-3H3
InChIKeyUAVJTTDLOXEOON-UHFFFAOYSA-N
XLogP0.10
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile?
The IUPAC name of 2-[4-(hydroxymethyl)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile (CID 21044340) is 2-[4-(hydroxymethyl)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile?
The canonical SMILES for 2-[4-(hydroxymethyl)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile is CN1C(CO)C2OC(C)(C)OC2C1CC#N.
What is the InChIKey of 2-[4-(hydroxymethyl)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile?
The InChIKey is UAVJTTDLOXEOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2)15-9-7(4-5-12)13(3)8(6-14)10(9)16-11/h7-10,14H,4,6H2,1-3H3.
What are the key properties of 2-[4-(hydroxymethyl)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile?
2-[4-(hydroxymethyl)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile has a molecular weight of 226.28 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile is sourced from PubChem (CID 21044340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).