[2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate

C16H25NO6 — CID 163709236

IUPAC[2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate
SMILESCC(C)(C)C(C)(N)C(=O)OCC(=O)OC1CCC2C[C@H]1OC2=O
InChIInChI=1S/C16H25NO6/c1-15(2,3)16(4,17)14(20)21-8-12(18)22-10-6-5-9-7-11(10)23-13(9)19/h9-11H,5-8,17H2,1-4H3/t9?,10?,11-,16?/m1/s1
InChIKeyKHTGFWIQBGJRAW-VTYKSSSUSA-N
MW327.38 g/mol
LogP0.93
Rot. Bonds4

About [2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate

[2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate (PubChem CID 163709236) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is [2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate
PubChem CID163709236
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name[2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate
SMILESCC(C)(C)C(C)(N)C(=O)OCC(=O)OC1CCC2C[C@H]1OC2=O
InChIInChI=1S/C16H25NO6/c1-15(2,3)16(4,17)14(20)21-8-12(18)22-10-6-5-9-7-11(10)23-13(9)19/h9-11H,5-8,17H2,1-4H3/t9?,10?,11-,16?/m1/s1
InChIKeyKHTGFWIQBGJRAW-VTYKSSSUSA-N
XLogP0.93
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate?
The IUPAC name of [2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate (CID 163709236) is [2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate.
What is the SMILES notation for [2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate?
The canonical SMILES for [2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate is CC(C)(C)C(C)(N)C(=O)OCC(=O)OC1CCC2C[C@H]1OC2=O.
What is the InChIKey of [2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate?
The InChIKey is KHTGFWIQBGJRAW-VTYKSSSUSA-N. The full InChI is InChI=1S/C16H25NO6/c1-15(2,3)16(4,17)14(20)21-8-12(18)22-10-6-5-9-7-11(10)23-13(9)19/h9-11H,5-8,17H2,1-4H3/t9?,10?,11-,16?/m1/s1.
What are the key properties of [2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate?
[2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate has a molecular weight of 327.38 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate is sourced from PubChem (CID 163709236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).