6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid

C11H16N2O5 — CID 23498065

IUPAC6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid
SMILESCC1(C)OC2C(O1)C(CC#N)N(C(=O)O)C2CO
InChIInChI=1S/C11H16N2O5/c1-11(2)17-8-6(3-4-12)13(10(15)16)7(5-14)9(8)18-11/h6-9,14H,3,5H2,1-2H3,(H,15,16)
InChIKeySBRWMIMOIJSZIP-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.14
Rot. Bonds2

About 6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid

6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid (PubChem CID 23498065) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid
PubChem CID23498065
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid
SMILESCC1(C)OC2C(O1)C(CC#N)N(C(=O)O)C2CO
InChIInChI=1S/C11H16N2O5/c1-11(2)17-8-6(3-4-12)13(10(15)16)7(5-14)9(8)18-11/h6-9,14H,3,5H2,1-2H3,(H,15,16)
InChIKeySBRWMIMOIJSZIP-UHFFFAOYSA-N
XLogP0.14
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11426953
6-(Cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid
CID 23498056
2-[4-(Hydroxymethyl)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
CID 21044340
Tert-butyl 6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21044363
tert-butyl (3aS,4R,6S)-6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 58682813
[(3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-methylborinic acid
CID 60105371
3-Hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
CID 67440511
tert-butyl (3aS,4R,6R)-6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 91141985
tert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate
CID 142059508
(3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid
CID 174234405
(3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid;acetonitrile
CID 174234414
(3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid;ethyl acetate
CID 174237519

Frequently Asked Questions

What is the IUPAC name of 6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid?
The IUPAC name of 6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid (CID 23498065) is 6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid is CC1(C)OC2C(O1)C(CC#N)N(C(=O)O)C2CO.
What is the InChIKey of 6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid?
The InChIKey is SBRWMIMOIJSZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-11(2)17-8-6(3-4-12)13(10(15)16)7(5-14)9(8)18-11/h6-9,14H,3,5H2,1-2H3,(H,15,16).
What are the key properties of 6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid?
6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 23498065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).