tert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate

C14H23NO4 — CID 166449021

IUPACtert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC=C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(16)15-9-7-6-8-10-11(9)18-14(4,5)17-10/h6,8-11H,7H2,1-5H3,(H,15,16)/t9-,10-,11+/m1/s1
InChIKeyKEPAEYPWXYAQEI-MXWKQRLJSA-N
MW269.34 g/mol
LogP2.36
Rot. Bonds1

About tert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate

tert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate (PubChem CID 166449021) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
PubChem CID166449021
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC=C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(16)15-9-7-6-8-10-11(9)18-14(4,5)17-10/h6,8-11H,7H2,1-5H3,(H,15,16)/t9-,10-,11+/m1/s1
InChIKeyKEPAEYPWXYAQEI-MXWKQRLJSA-N
XLogP2.36
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate (CID 166449021) is tert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC=C[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of tert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate?
The InChIKey is KEPAEYPWXYAQEI-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H23NO4/c1-13(2,3)19-12(16)15-9-7-6-8-10-11(9)18-14(4,5)17-10/h6,8-11H,7H2,1-5H3,(H,15,16)/t9-,10-,11+/m1/s1.
What are the key properties of tert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate?
tert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate has a molecular weight of 269.34 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate is sourced from PubChem (CID 166449021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).