ethyl 2-(N-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]anilino)acetate

C20H27NO7 — CID 176521865

IUPACethyl 2-(N-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]anilino)acetate
SMILESCCOC(=O)CN(c1ccccc1)C1O[C@H](COC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C20H27NO7/c1-5-24-16(23)11-21(14-9-7-6-8-10-14)19-18-17(27-20(3,4)28-18)15(26-19)12-25-13(2)22/h6-10,15,17-19H,5,11-12H2,1-4H3/t15-,17-,18-,19?/m1/s1
InChIKeyRHNJJQCROJRECG-WUDVTJOCSA-N
MW393.44 g/mol
LogP1.86
Rot. Bonds7

About ethyl 2-(N-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]anilino)acetate

ethyl 2-(N-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]anilino)acetate (PubChem CID 176521865) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 2-(N-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]anilino)acetate
PubChem CID176521865
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Nameethyl 2-(N-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]anilino)acetate
SMILESCCOC(=O)CN(c1ccccc1)C1O[C@H](COC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C20H27NO7/c1-5-24-16(23)11-21(14-9-7-6-8-10-14)19-18-17(27-20(3,4)28-18)15(26-19)12-25-13(2)22/h6-10,15,17-19H,5,11-12H2,1-4H3/t15-,17-,18-,19?/m1/s1
InChIKeyRHNJJQCROJRECG-WUDVTJOCSA-N
XLogP1.86
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(N-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]anilino)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]anilino)acetate?
The IUPAC name of ethyl 2-(N-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]anilino)acetate (CID 176521865) is ethyl 2-(N-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]anilino)acetate.
What is the SMILES notation for ethyl 2-(N-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]anilino)acetate?
The canonical SMILES for ethyl 2-(N-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]anilino)acetate is CCOC(=O)CN(c1ccccc1)C1O[C@H](COC(C)=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of ethyl 2-(N-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]anilino)acetate?
The InChIKey is RHNJJQCROJRECG-WUDVTJOCSA-N. The full InChI is InChI=1S/C20H27NO7/c1-5-24-16(23)11-21(14-9-7-6-8-10-14)19-18-17(27-20(3,4)28-18)15(26-19)12-25-13(2)22/h6-10,15,17-19H,5,11-12H2,1-4H3/t15-,17-,18-,19?/m1/s1.
What are the key properties of ethyl 2-(N-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]anilino)acetate?
ethyl 2-(N-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]anilino)acetate has a molecular weight of 393.44 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]anilino)acetate is sourced from PubChem (CID 176521865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).