methyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate

C14H16Cl3NO4 — CID 2303951

IUPACmethyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCOC(=O)N[C@]1(C(Cl)(Cl)Cl)Oc2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C14H16Cl3NO4/c1-12(2,3)8-5-6-9-10(7-8)22-14(21-9,13(15,16)17)18-11(19)20-4/h5-7H,1-4H3,(H,18,19)/t14-/m1/s1
InChIKeyNMJWGUOWWHPTEL-CQSZACIVSA-N
MW368.64 g/mol
LogP4.14
Rot. Bonds1

About methyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate

methyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 2303951) has the molecular formula C14H16Cl3NO4 and a molecular weight of 368.64 g/mol. Its IUPAC name is methyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID2303951
Molecular FormulaC14H16Cl3NO4
Molecular Weight368.64 g/mol
Exact Mass367.01
IUPAC Namemethyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCOC(=O)N[C@]1(C(Cl)(Cl)Cl)Oc2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C14H16Cl3NO4/c1-12(2,3)8-5-6-9-10(7-8)22-14(21-9,13(15,16)17)18-11(19)20-4/h5-7H,1-4H3,(H,18,19)/t14-/m1/s1
InChIKeyNMJWGUOWWHPTEL-CQSZACIVSA-N
XLogP4.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.64
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of methyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 2303951) is methyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate is COC(=O)N[C@]1(C(Cl)(Cl)Cl)Oc2ccc(C(C)(C)C)cc2O1.
What is the InChIKey of methyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is NMJWGUOWWHPTEL-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16Cl3NO4/c1-12(2,3)8-5-6-9-10(7-8)22-14(21-9,13(15,16)17)18-11(19)20-4/h5-7H,1-4H3,(H,18,19)/t14-/m1/s1.
What are the key properties of methyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
methyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 368.64 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 2303951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).