ethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate

C12H21NO6 — CID 101435584

IUPACethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
SMILESCCOC(=O)C1(N)O[C@@H](OCC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H21NO6/c1-5-15-9-7-8(18-11(3,4)17-7)12(13,19-9)10(14)16-6-2/h7-9H,5-6,13H2,1-4H3/t7-,8+,9-,12?/m1/s1
InChIKeyITERLVYXSOEKLM-GJXMVACYSA-N
MW275.30 g/mol
LogP0.12
Rot. Bonds4

About ethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate

ethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate (PubChem CID 101435584) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
PubChem CID101435584
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Nameethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
SMILESCCOC(=O)C1(N)O[C@@H](OCC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H21NO6/c1-5-15-9-7-8(18-11(3,4)17-7)12(13,19-9)10(14)16-6-2/h7-9H,5-6,13H2,1-4H3/t7-,8+,9-,12?/m1/s1
InChIKeyITERLVYXSOEKLM-GJXMVACYSA-N
XLogP0.12
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate with MolForge

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Related Compounds

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ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
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CID 129438708
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CID 155185116
methyl (3aS,4S,6R,6aS)-4-amino-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 10925164
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
[(3aR,6R,6aR)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 45094512
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CID 154793026
ethyl 2-[(3aR,4R,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 14258042
ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
The IUPAC name of ethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate (CID 101435584) is ethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
The canonical SMILES for ethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate is CCOC(=O)C1(N)O[C@@H](OCC)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of ethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
The InChIKey is ITERLVYXSOEKLM-GJXMVACYSA-N. The full InChI is InChI=1S/C12H21NO6/c1-5-15-9-7-8(18-11(3,4)17-7)12(13,19-9)10(14)16-6-2/h7-9H,5-6,13H2,1-4H3/t7-,8+,9-,12?/m1/s1.
What are the key properties of ethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
ethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate is sourced from PubChem (CID 101435584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).