tert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate

C12H21NO3 — CID 87119309

IUPACtert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CC[C@H]2O[C@H]2C1
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(14)13(4)8-5-6-9-10(7-8)15-9/h8-10H,5-7H2,1-4H3/t8?,9-,10+/m1/s1
InChIKeyYGHBJSLJXGDYAH-XVBQNVSMSA-N
MW227.30 g/mol
LogP2.17
Rot. Bonds1

About tert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate

tert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate (PubChem CID 87119309) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate
PubChem CID87119309
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CC[C@H]2O[C@H]2C1
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(14)13(4)8-5-6-9-10(7-8)15-9/h8-10H,5-7H2,1-4H3/t8?,9-,10+/m1/s1
InChIKeyYGHBJSLJXGDYAH-XVBQNVSMSA-N
XLogP2.17
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate (CID 87119309) is tert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate is CN(C(=O)OC(C)(C)C)C1CC[C@H]2O[C@H]2C1.
What is the InChIKey of tert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate?
The InChIKey is YGHBJSLJXGDYAH-XVBQNVSMSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)16-11(14)13(4)8-5-6-9-10(7-8)15-9/h8-10H,5-7H2,1-4H3/t8?,9-,10+/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate?
tert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate is sourced from PubChem (CID 87119309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).