methyl N-[(3aR,4S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]carbamate

C11H15NO5 — CID 100946061

IUPACmethyl N-[(3aR,4S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]carbamate
SMILESCOC(=O)N[C@H]1C=CC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H15NO5/c1-11(2)16-8-6(12-10(14)15-3)4-5-7(13)9(8)17-11/h4-6,8-9H,1-3H3,(H,12,14)/t6-,8+,9-/m0/s1
InChIKeyXOTQANPWKFGPCC-ZQARSLAVSA-N
MW241.24 g/mol
LogP0.37
Rot. Bonds1

About methyl N-[(3aR,4S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]carbamate

methyl N-[(3aR,4S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]carbamate (PubChem CID 100946061) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is methyl N-[(3aR,4S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3aR,4S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]carbamate
PubChem CID100946061
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Namemethyl N-[(3aR,4S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]carbamate
SMILESCOC(=O)N[C@H]1C=CC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H15NO5/c1-11(2)16-8-6(12-10(14)15-3)4-5-7(13)9(8)17-11/h4-6,8-9H,1-3H3,(H,12,14)/t6-,8+,9-/m0/s1
InChIKeyXOTQANPWKFGPCC-ZQARSLAVSA-N
XLogP0.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3aR,4S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]carbamate?
The IUPAC name of methyl N-[(3aR,4S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]carbamate (CID 100946061) is methyl N-[(3aR,4S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]carbamate.
What is the SMILES notation for methyl N-[(3aR,4S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]carbamate?
The canonical SMILES for methyl N-[(3aR,4S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]carbamate is COC(=O)N[C@H]1C=CC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of methyl N-[(3aR,4S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]carbamate?
The InChIKey is XOTQANPWKFGPCC-ZQARSLAVSA-N. The full InChI is InChI=1S/C11H15NO5/c1-11(2)16-8-6(12-10(14)15-3)4-5-7(13)9(8)17-11/h4-6,8-9H,1-3H3,(H,12,14)/t6-,8+,9-/m0/s1.
What are the key properties of methyl N-[(3aR,4S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]carbamate?
methyl N-[(3aR,4S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]carbamate has a molecular weight of 241.24 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3aR,4S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl]carbamate is sourced from PubChem (CID 100946061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).