propan-2-yl 5-hydroxy-3-[hydroxy(propan-2-yloxy)methyl]-2,3-diazabicyclo[2.2.1]heptane-2-carboxylate

C13H24N2O5 — CID 20684988

IUPACpropan-2-yl 5-hydroxy-3-[hydroxy(propan-2-yloxy)methyl]-2,3-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)OC(=O)N1C2CC(O)C(C2)N1C(O)OC(C)C
InChIInChI=1S/C13H24N2O5/c1-7(2)19-12(17)14-9-5-10(11(16)6-9)15(14)13(18)20-8(3)4/h7-11,13,16,18H,5-6H2,1-4H3
InChIKeyPXXKXQMMRCYWEY-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.66
Rot. Bonds4

About propan-2-yl 5-hydroxy-3-[hydroxy(propan-2-yloxy)methyl]-2,3-diazabicyclo[2.2.1]heptane-2-carboxylate

propan-2-yl 5-hydroxy-3-[hydroxy(propan-2-yloxy)methyl]-2,3-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20684988) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is propan-2-yl 5-hydroxy-3-[hydroxy(propan-2-yloxy)methyl]-2,3-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-hydroxy-3-[hydroxy(propan-2-yloxy)methyl]-2,3-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20684988
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Namepropan-2-yl 5-hydroxy-3-[hydroxy(propan-2-yloxy)methyl]-2,3-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)OC(=O)N1C2CC(O)C(C2)N1C(O)OC(C)C
InChIInChI=1S/C13H24N2O5/c1-7(2)19-12(17)14-9-5-10(11(16)6-9)15(14)13(18)20-8(3)4/h7-11,13,16,18H,5-6H2,1-4H3
InChIKeyPXXKXQMMRCYWEY-UHFFFAOYSA-N
XLogP0.66
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 propan-2-yl 5-hydroxy-3-[hydroxy(propan-2-yloxy)methyl]-2,3-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of propan-2-yl 5-hydroxy-3-[hydroxy(propan-2-yloxy)methyl]-2,3-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 20684988) is propan-2-yl 5-hydroxy-3-[hydroxy(propan-2-yloxy)methyl]-2,3-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-hydroxy-3-[hydroxy(propan-2-yloxy)methyl]-2,3-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for propan-2-yl 5-hydroxy-3-[hydroxy(propan-2-yloxy)methyl]-2,3-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)OC(=O)N1C2CC(O)C(C2)N1C(O)OC(C)C.
What is the InChIKey of propan-2-yl 5-hydroxy-3-[hydroxy(propan-2-yloxy)methyl]-2,3-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PXXKXQMMRCYWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-7(2)19-12(17)14-9-5-10(11(16)6-9)15(14)13(18)20-8(3)4/h7-11,13,16,18H,5-6H2,1-4H3.
What are the key properties of propan-2-yl 5-hydroxy-3-[hydroxy(propan-2-yloxy)methyl]-2,3-diazabicyclo[2.2.1]heptane-2-carboxylate?
propan-2-yl 5-hydroxy-3-[hydroxy(propan-2-yloxy)methyl]-2,3-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-hydroxy-3-[hydroxy(propan-2-yloxy)methyl]-2,3-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20684988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).