(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

C13H23NO7 — CID 174237519

IUPAC(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
SMILESCC1(C)O[C@H]2[C@@H](CO)N(C(=O)O)C[C@H]2O1.CCOC(C)=O
InChIInChI=1S/C9H15NO5.C4H8O2/c1-9(2)14-6-3-10(8(12)13)5(4-11)7(6)15-9;1-3-6-4(2)5/h5-7,11H,3-4H2,1-2H3,(H,12,13);3H2,1-2H3/t5-,6-,7+;/m1./s1
InChIKeyMOSXKZFSZRIBII-IXUZKAFRSA-N
MW305.33 g/mol
LogP0.43
Rot. Bonds2

About (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

(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 (PubChem CID 174237519) has the molecular formula C13H23NO7 and a molecular weight of 305.33 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;ethyl acetate.

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;ethyl acetate
PubChem CID174237519
Molecular FormulaC13H23NO7
Molecular Weight305.33 g/mol
Exact Mass305.15
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;ethyl acetate
SMILESCC1(C)O[C@H]2[C@@H](CO)N(C(=O)O)C[C@H]2O1.CCOC(C)=O
InChIInChI=1S/C9H15NO5.C4H8O2/c1-9(2)14-6-3-10(8(12)13)5(4-11)7(6)15-9;1-3-6-4(2)5/h5-7,11H,3-4H2,1-2H3,(H,12,13);3H2,1-2H3/t5-,6-,7+;/m1./s1
InChIKeyMOSXKZFSZRIBII-IXUZKAFRSA-N
XLogP0.43
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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;ethyl acetate?
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;ethyl acetate (CID 174237519) is (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.
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;ethyl acetate?
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;ethyl acetate is CC1(C)O[C@H]2[C@@H](CO)N(C(=O)O)C[C@H]2O1.CCOC(C)=O.
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;ethyl acetate?
The InChIKey is MOSXKZFSZRIBII-IXUZKAFRSA-N. The full InChI is InChI=1S/C9H15NO5.C4H8O2/c1-9(2)14-6-3-10(8(12)13)5(4-11)7(6)15-9;1-3-6-4(2)5/h5-7,11H,3-4H2,1-2H3,(H,12,13);3H2,1-2H3/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;ethyl acetate?
(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 has a molecular weight of 305.33 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 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;ethyl acetate is sourced from PubChem (CID 174237519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).