ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

C21H34N2O7 — CID 44516206

IUPACethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1=C[C@H](NC(=O)OC(C)(C)C)[C@@H](NC(C)=O)[C@@H]2OC(CC)(CC)O[C@H]12
InChIInChI=1S/C21H34N2O7/c1-8-21(9-2)28-16-13(18(25)27-10-3)11-14(23-19(26)30-20(5,6)7)15(17(16)29-21)22-12(4)24/h11,14-17H,8-10H2,1-7H3,(H,22,24)(H,23,26)/t14-,15+,16+,17-/m0/s1
InChIKeyFYVAKOYNVXJENU-HZMVEIRTSA-N
MW426.51 g/mol
LogP2.19
Rot. Bonds6

About ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (PubChem CID 44516206) has the molecular formula C21H34N2O7 and a molecular weight of 426.51 g/mol. Its IUPAC name is ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
PubChem CID44516206
Molecular FormulaC21H34N2O7
Molecular Weight426.51 g/mol
Exact Mass426.24
IUPAC Nameethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1=C[C@H](NC(=O)OC(C)(C)C)[C@@H](NC(C)=O)[C@@H]2OC(CC)(CC)O[C@H]12
InChIInChI=1S/C21H34N2O7/c1-8-21(9-2)28-16-13(18(25)27-10-3)11-14(23-19(26)30-20(5,6)7)15(17(16)29-21)22-12(4)24/h11,14-17H,8-10H2,1-7H3,(H,22,24)(H,23,26)/t14-,15+,16+,17-/m0/s1
InChIKeyFYVAKOYNVXJENU-HZMVEIRTSA-N
XLogP2.19
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (CID 44516206) is ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is CCOC(=O)C1=C[C@H](NC(=O)OC(C)(C)C)[C@@H](NC(C)=O)[C@@H]2OC(CC)(CC)O[C@H]12.
What is the InChIKey of ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is FYVAKOYNVXJENU-HZMVEIRTSA-N. The full InChI is InChI=1S/C21H34N2O7/c1-8-21(9-2)28-16-13(18(25)27-10-3)11-14(23-19(26)30-20(5,6)7)15(17(16)29-21)22-12(4)24/h11,14-17H,8-10H2,1-7H3,(H,22,24)(H,23,26)/t14-,15+,16+,17-/m0/s1.
What are the key properties of ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 44516206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).