(3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid;acetonitrile

C11H18N2O5 — CID 174234414

IUPAC(3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid;acetonitrile
SMILESCC#N.CC1(C)O[C@H]2[C@@H](CO)N(C(=O)O)C[C@H]2O1
InChIInChI=1S/C9H15NO5.C2H3N/c1-9(2)14-6-3-10(8(12)13)5(4-11)7(6)15-9;1-2-3/h5-7,11H,3-4H2,1-2H3,(H,12,13);1H3/t5-,6-,7+;/m1./s1
InChIKeyRNBIANCYHQAYSS-IXUZKAFRSA-N
MW258.27 g/mol
LogP0.39
Rot. Bonds1

About (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid;acetonitrile

(3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid;acetonitrile (PubChem CID 174234414) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid;acetonitrile.

Molecular Properties

Compound Name(3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid;acetonitrile
PubChem CID174234414
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name(3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid;acetonitrile
SMILESCC#N.CC1(C)O[C@H]2[C@@H](CO)N(C(=O)O)C[C@H]2O1
InChIInChI=1S/C9H15NO5.C2H3N/c1-9(2)14-6-3-10(8(12)13)5(4-11)7(6)15-9;1-2-3/h5-7,11H,3-4H2,1-2H3,(H,12,13);1H3/t5-,6-,7+;/m1./s1
InChIKeyRNBIANCYHQAYSS-IXUZKAFRSA-N
XLogP0.39
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid;acetonitrile?
The IUPAC name of (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) is (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid;acetonitrile.
What is the SMILES notation for (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid;acetonitrile?
The canonical SMILES for (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid;acetonitrile is CC#N.CC1(C)O[C@H]2[C@@H](CO)N(C(=O)O)C[C@H]2O1.
What is the InChIKey of (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid;acetonitrile?
The InChIKey is RNBIANCYHQAYSS-IXUZKAFRSA-N. The full InChI is InChI=1S/C9H15NO5.C2H3N/c1-9(2)14-6-3-10(8(12)13)5(4-11)7(6)15-9;1-2-3/h5-7,11H,3-4H2,1-2H3,(H,12,13);1H3/t5-,6-,7+;/m1./s1.
What are the key properties of (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid;acetonitrile?
(3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid;acetonitrile has a molecular weight of 258.27 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid;acetonitrile is sourced from PubChem (CID 174234414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).