2-tert-butyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;1-hydroxypropyl carbamate

C14H21NO4 — CID 19797507

IUPAC2-tert-butyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;1-hydroxypropyl carbamate
SMILESCC(C)(C)c1cc2ccc1o2.CCC(O)OC(N)=O
InChIInChI=1S/C10H12O.C4H9NO3/c1-10(2,3)8-6-7-4-5-9(8)11-7;1-2-3(6)8-4(5)7/h4-6H,1-3H3;3,6H,2H2,1H3,(H2,5,7)
InChIKeySFHJJNGMXQULBQ-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.98
Rot. Bonds2

About 2-tert-butyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;1-hydroxypropyl carbamate

2-tert-butyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;1-hydroxypropyl carbamate (PubChem CID 19797507) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-tert-butyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;1-hydroxypropyl carbamate.

Molecular Properties

Compound Name2-tert-butyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;1-hydroxypropyl carbamate
PubChem CID19797507
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-tert-butyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;1-hydroxypropyl carbamate
SMILESCC(C)(C)c1cc2ccc1o2.CCC(O)OC(N)=O
InChIInChI=1S/C10H12O.C4H9NO3/c1-10(2,3)8-6-7-4-5-9(8)11-7;1-2-3(6)8-4(5)7/h4-6H,1-3H3;3,6H,2H2,1H3,(H2,5,7)
InChIKeySFHJJNGMXQULBQ-UHFFFAOYSA-N
XLogP2.98
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;1-hydroxypropyl carbamate?
The IUPAC name of 2-tert-butyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;1-hydroxypropyl carbamate (CID 19797507) is 2-tert-butyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;1-hydroxypropyl carbamate.
What is the SMILES notation for 2-tert-butyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;1-hydroxypropyl carbamate?
The canonical SMILES for 2-tert-butyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;1-hydroxypropyl carbamate is CC(C)(C)c1cc2ccc1o2.CCC(O)OC(N)=O.
What is the InChIKey of 2-tert-butyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;1-hydroxypropyl carbamate?
The InChIKey is SFHJJNGMXQULBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C4H9NO3/c1-10(2,3)8-6-7-4-5-9(8)11-7;1-2-3(6)8-4(5)7/h4-6H,1-3H3;3,6H,2H2,1H3,(H2,5,7).
What are the key properties of 2-tert-butyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;1-hydroxypropyl carbamate?
2-tert-butyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;1-hydroxypropyl carbamate has a molecular weight of 267.32 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene;1-hydroxypropyl carbamate is sourced from PubChem (CID 19797507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).