N-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropanediamide

C12H20N2O6 — CID 58241317

IUPACN-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropanediamide
SMILESCC(C(N)=O)C(=O)N[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H20N2O6/c1-5(9(13)16)10(17)14-11-8-7(6(4-15)18-11)19-12(2,3)20-8/h5-8,11,15H,4H2,1-3H3,(H2,13,16)(H,14,17)/t5?,6-,7-,8-,11-/m1/s1
InChIKeyVXIGNVSVOXCYRP-YCRYDVGFSA-N
MW288.30 g/mol
LogP-1.54
Rot. Bonds4

About N-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropanediamide

N-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropanediamide (PubChem CID 58241317) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is N-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropanediamide.

Molecular Properties

Compound NameN-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropanediamide
PubChem CID58241317
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC NameN-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropanediamide
SMILESCC(C(N)=O)C(=O)N[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H20N2O6/c1-5(9(13)16)10(17)14-11-8-7(6(4-15)18-11)19-12(2,3)20-8/h5-8,11,15H,4H2,1-3H3,(H2,13,16)(H,14,17)/t5?,6-,7-,8-,11-/m1/s1
InChIKeyVXIGNVSVOXCYRP-YCRYDVGFSA-N
XLogP-1.54
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropanediamide?
The IUPAC name of N-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropanediamide (CID 58241317) is N-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropanediamide.
What is the SMILES notation for N-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropanediamide?
The canonical SMILES for N-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropanediamide is CC(C(N)=O)C(=O)N[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of N-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropanediamide?
The InChIKey is VXIGNVSVOXCYRP-YCRYDVGFSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-5(9(13)16)10(17)14-11-8-7(6(4-15)18-11)19-12(2,3)20-8/h5-8,11,15H,4H2,1-3H3,(H2,13,16)(H,14,17)/t5?,6-,7-,8-,11-/m1/s1.
What are the key properties of N-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropanediamide?
N-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropanediamide has a molecular weight of 288.30 g/mol, XLogP of -1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropanediamide is sourced from PubChem (CID 58241317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).