2-O-[(2R)-4-(methylamino)butan-2-yl] 1-O-(2-pyrrolidin-1-ylethyl) oxalate

C13H24N2O4 — CID 145068903

IUPAC2-O-[(2R)-4-(methylamino)butan-2-yl] 1-O-(2-pyrrolidin-1-ylethyl) oxalate
SMILESCNCC[C@@H](C)OC(=O)C(=O)OCCN1CCCC1
InChIInChI=1S/C13H24N2O4/c1-11(5-6-14-2)19-13(17)12(16)18-10-9-15-7-3-4-8-15/h11,14H,3-10H2,1-2H3/t11-/m1/s1
InChIKeyKVXDZXYNBWCGMW-LLVKDONJSA-N
MW272.34 g/mol
LogP0.17
Rot. Bonds7

About 2-O-[(2R)-4-(methylamino)butan-2-yl] 1-O-(2-pyrrolidin-1-ylethyl) oxalate

2-O-[(2R)-4-(methylamino)butan-2-yl] 1-O-(2-pyrrolidin-1-ylethyl) oxalate (PubChem CID 145068903) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-O-[(2R)-4-(methylamino)butan-2-yl] 1-O-(2-pyrrolidin-1-ylethyl) oxalate.

Molecular Properties

Compound Name2-O-[(2R)-4-(methylamino)butan-2-yl] 1-O-(2-pyrrolidin-1-ylethyl) oxalate
PubChem CID145068903
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name2-O-[(2R)-4-(methylamino)butan-2-yl] 1-O-(2-pyrrolidin-1-ylethyl) oxalate
SMILESCNCC[C@@H](C)OC(=O)C(=O)OCCN1CCCC1
InChIInChI=1S/C13H24N2O4/c1-11(5-6-14-2)19-13(17)12(16)18-10-9-15-7-3-4-8-15/h11,14H,3-10H2,1-2H3/t11-/m1/s1
InChIKeyKVXDZXYNBWCGMW-LLVKDONJSA-N
XLogP0.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(2R)-4-(methylamino)butan-2-yl] 1-O-(2-pyrrolidin-1-ylethyl) oxalate?
The IUPAC name of 2-O-[(2R)-4-(methylamino)butan-2-yl] 1-O-(2-pyrrolidin-1-ylethyl) oxalate (CID 145068903) is 2-O-[(2R)-4-(methylamino)butan-2-yl] 1-O-(2-pyrrolidin-1-ylethyl) oxalate.
What is the SMILES notation for 2-O-[(2R)-4-(methylamino)butan-2-yl] 1-O-(2-pyrrolidin-1-ylethyl) oxalate?
The canonical SMILES for 2-O-[(2R)-4-(methylamino)butan-2-yl] 1-O-(2-pyrrolidin-1-ylethyl) oxalate is CNCC[C@@H](C)OC(=O)C(=O)OCCN1CCCC1.
What is the InChIKey of 2-O-[(2R)-4-(methylamino)butan-2-yl] 1-O-(2-pyrrolidin-1-ylethyl) oxalate?
The InChIKey is KVXDZXYNBWCGMW-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-11(5-6-14-2)19-13(17)12(16)18-10-9-15-7-3-4-8-15/h11,14H,3-10H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-O-[(2R)-4-(methylamino)butan-2-yl] 1-O-(2-pyrrolidin-1-ylethyl) oxalate?
2-O-[(2R)-4-(methylamino)butan-2-yl] 1-O-(2-pyrrolidin-1-ylethyl) oxalate has a molecular weight of 272.34 g/mol, XLogP of 0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2R)-4-(methylamino)butan-2-yl] 1-O-(2-pyrrolidin-1-ylethyl) oxalate is sourced from PubChem (CID 145068903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).