6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate

C16H29NO3 — CID 123167668

IUPAC6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate
SMILESCC(C)C(C)(C(=O)OCC1CC2CC(C1)O2)C(C)(C)N
InChIInChI=1S/C16H29NO3/c1-10(2)16(5,15(3,4)17)14(18)19-9-11-6-12-8-13(7-11)20-12/h10-13H,6-9,17H2,1-5H3
InChIKeyRVZSLNWWFNBXCH-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.50
Rot. Bonds5

About 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate

6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate (PubChem CID 123167668) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Name6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate
PubChem CID123167668
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate
SMILESCC(C)C(C)(C(=O)OCC1CC2CC(C1)O2)C(C)(C)N
InChIInChI=1S/C16H29NO3/c1-10(2)16(5,15(3,4)17)14(18)19-9-11-6-12-8-13(7-11)20-12/h10-13H,6-9,17H2,1-5H3
InChIKeyRVZSLNWWFNBXCH-UHFFFAOYSA-N
XLogP2.50
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate with MolForge

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Related Compounds

(3-Ethylcyclohexyl) 3-amino-2,2,3-trimethylbutanoate
CID 65265922
(3,3,5-Trimethylcyclohexyl) 3-amino-2,2,3-trimethylbutanoate
CID 65266063
(3-Methylcyclohexyl) 3-amino-2,2,3-trimethylbutanoate
CID 65266160

Frequently Asked Questions

What is the IUPAC name of 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate?
The IUPAC name of 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate (CID 123167668) is 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate.
What is the SMILES notation for 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate?
The canonical SMILES for 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate is CC(C)C(C)(C(=O)OCC1CC2CC(C1)O2)C(C)(C)N.
What is the InChIKey of 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate?
The InChIKey is RVZSLNWWFNBXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-10(2)16(5,15(3,4)17)14(18)19-9-11-6-12-8-13(7-11)20-12/h10-13H,6-9,17H2,1-5H3.
What are the key properties of 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate?
6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate has a molecular weight of 283.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 123167668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).