methyl N-[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate

C11H17NO5 — CID 11042937

IUPACmethyl N-[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
SMILESCOC(=O)N[C@H]1C=C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H17NO5/c1-11(2)16-8-6(12-10(14)15-3)4-5-7(13)9(8)17-11/h4-9,13H,1-3H3,(H,12,14)/t6-,7+,8+,9-/m0/s1
InChIKeyXVENAHYKOLIPGQ-KDXUFGMBSA-N
MW243.26 g/mol
LogP0.16
Rot. Bonds1

About methyl N-[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate

methyl N-[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate (PubChem CID 11042937) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl N-[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
PubChem CID11042937
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Namemethyl N-[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
SMILESCOC(=O)N[C@H]1C=C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H17NO5/c1-11(2)16-8-6(12-10(14)15-3)4-5-7(13)9(8)17-11/h4-9,13H,1-3H3,(H,12,14)/t6-,7+,8+,9-/m0/s1
InChIKeyXVENAHYKOLIPGQ-KDXUFGMBSA-N
XLogP0.16
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl N-[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate?
The IUPAC name of methyl N-[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate (CID 11042937) is methyl N-[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate.
What is the SMILES notation for methyl N-[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate?
The canonical SMILES for methyl N-[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate is COC(=O)N[C@H]1C=C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl N-[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate?
The InChIKey is XVENAHYKOLIPGQ-KDXUFGMBSA-N. The full InChI is InChI=1S/C11H17NO5/c1-11(2)16-8-6(12-10(14)15-3)4-5-7(13)9(8)17-11/h4-9,13H,1-3H3,(H,12,14)/t6-,7+,8+,9-/m0/s1.
What are the key properties of methyl N-[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate?
methyl N-[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate has a molecular weight of 243.26 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate is sourced from PubChem (CID 11042937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).