[(3aS,4R,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate

C13H19NO6 — CID 11781092

IUPAC[(3aS,4R,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCOC(=O)N[C@H]1C=C[C@@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H19NO6/c1-7(15)18-9-6-5-8(14-12(16)17-4)10-11(9)20-13(2,3)19-10/h5-6,8-11H,1-4H3,(H,14,16)/t8-,9+,10+,11-/m0/s1
InChIKeyADPTVNCDHDCPAL-ZDCRXTMVSA-N
MW285.30 g/mol
LogP0.73
Rot. Bonds2

About [(3aS,4R,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate

[(3aS,4R,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (PubChem CID 11781092) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is [(3aS,4R,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
PubChem CID11781092
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name[(3aS,4R,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCOC(=O)N[C@H]1C=C[C@@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H19NO6/c1-7(15)18-9-6-5-8(14-12(16)17-4)10-11(9)20-13(2,3)19-10/h5-6,8-11H,1-4H3,(H,14,16)/t8-,9+,10+,11-/m0/s1
InChIKeyADPTVNCDHDCPAL-ZDCRXTMVSA-N
XLogP0.73
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The IUPAC name of [(3aS,4R,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (CID 11781092) is [(3aS,4R,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.
What is the SMILES notation for [(3aS,4R,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The canonical SMILES for [(3aS,4R,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is COC(=O)N[C@H]1C=C[C@@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aS,4R,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The InChIKey is ADPTVNCDHDCPAL-ZDCRXTMVSA-N. The full InChI is InChI=1S/C13H19NO6/c1-7(15)18-9-6-5-8(14-12(16)17-4)10-11(9)20-13(2,3)19-10/h5-6,8-11H,1-4H3,(H,14,16)/t8-,9+,10+,11-/m0/s1.
What are the key properties of [(3aS,4R,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
[(3aS,4R,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate has a molecular weight of 285.30 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7S,7aR)-7-(methoxycarbonylamino)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is sourced from PubChem (CID 11781092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).