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

C19H30N2O7 — CID 44516526

IUPACethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-dimethyl-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(C)(C)O[C@H]12
InChIInChI=1S/C19H30N2O7/c1-8-25-16(23)11-9-12(21-17(24)28-18(3,4)5)13(20-10(2)22)15-14(11)26-19(6,7)27-15/h9,12-15H,8H2,1-7H3,(H,20,22)(H,21,24)/t12-,13+,14+,15-/m0/s1
InChIKeyFTPNQUZWOHASCS-YJNKXOJESA-N
MW398.46 g/mol
LogP1.41
Rot. Bonds4

About ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-dimethyl-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-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (PubChem CID 44516526) has the molecular formula C19H30N2O7 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-dimethyl-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-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
PubChem CID44516526
Molecular FormulaC19H30N2O7
Molecular Weight398.46 g/mol
Exact Mass398.21
IUPAC Nameethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-dimethyl-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(C)(C)O[C@H]12
InChIInChI=1S/C19H30N2O7/c1-8-25-16(23)11-9-12(21-17(24)28-18(3,4)5)13(20-10(2)22)15-14(11)26-19(6,7)27-15/h9,12-15H,8H2,1-7H3,(H,20,22)(H,21,24)/t12-,13+,14+,15-/m0/s1
InChIKeyFTPNQUZWOHASCS-YJNKXOJESA-N
XLogP1.41
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-dimethyl-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-dimethyl-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-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (CID 44516526) is ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-dimethyl-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-dimethyl-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-dimethyl-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(C)(C)O[C@H]12.
What is the InChIKey of ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is FTPNQUZWOHASCS-YJNKXOJESA-N. The full InChI is InChI=1S/C19H30N2O7/c1-8-25-16(23)11-9-12(21-17(24)28-18(3,4)5)13(20-10(2)22)15-14(11)26-19(6,7)27-15/h9,12-15H,8H2,1-7H3,(H,20,22)(H,21,24)/t12-,13+,14+,15-/m0/s1.
What are the key properties of ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-dimethyl-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-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 1.41, 4 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-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 44516526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).