2-[acetyl-[[(2S,5R)-5-aminooxan-2-yl]methyl]amino]ethyl acetate

C12H22N2O4 — CID 70871771

IUPAC2-[acetyl-[[(2S,5R)-5-aminooxan-2-yl]methyl]amino]ethyl acetate
SMILESCC(=O)OCCN(C[C@@H]1CC[C@@H](N)CO1)C(C)=O
InChIInChI=1S/C12H22N2O4/c1-9(15)14(5-6-17-10(2)16)7-12-4-3-11(13)8-18-12/h11-12H,3-8,13H2,1-2H3/t11-,12+/m1/s1
InChIKeyHRGHJADVBRHDLQ-NEPJUHHUSA-N
MW258.32 g/mol
LogP-0.10
Rot. Bonds5

About 2-[acetyl-[[(2S,5R)-5-aminooxan-2-yl]methyl]amino]ethyl acetate

2-[acetyl-[[(2S,5R)-5-aminooxan-2-yl]methyl]amino]ethyl acetate (PubChem CID 70871771) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[acetyl-[[(2S,5R)-5-aminooxan-2-yl]methyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[acetyl-[[(2S,5R)-5-aminooxan-2-yl]methyl]amino]ethyl acetate
PubChem CID70871771
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[acetyl-[[(2S,5R)-5-aminooxan-2-yl]methyl]amino]ethyl acetate
SMILESCC(=O)OCCN(C[C@@H]1CC[C@@H](N)CO1)C(C)=O
InChIInChI=1S/C12H22N2O4/c1-9(15)14(5-6-17-10(2)16)7-12-4-3-11(13)8-18-12/h11-12H,3-8,13H2,1-2H3/t11-,12+/m1/s1
InChIKeyHRGHJADVBRHDLQ-NEPJUHHUSA-N
XLogP-0.10
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[[(2S,5R)-5-aminooxan-2-yl]methyl]amino]ethyl acetate?
The IUPAC name of 2-[acetyl-[[(2S,5R)-5-aminooxan-2-yl]methyl]amino]ethyl acetate (CID 70871771) is 2-[acetyl-[[(2S,5R)-5-aminooxan-2-yl]methyl]amino]ethyl acetate.
What is the SMILES notation for 2-[acetyl-[[(2S,5R)-5-aminooxan-2-yl]methyl]amino]ethyl acetate?
The canonical SMILES for 2-[acetyl-[[(2S,5R)-5-aminooxan-2-yl]methyl]amino]ethyl acetate is CC(=O)OCCN(C[C@@H]1CC[C@@H](N)CO1)C(C)=O.
What is the InChIKey of 2-[acetyl-[[(2S,5R)-5-aminooxan-2-yl]methyl]amino]ethyl acetate?
The InChIKey is HRGHJADVBRHDLQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(15)14(5-6-17-10(2)16)7-12-4-3-11(13)8-18-12/h11-12H,3-8,13H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of 2-[acetyl-[[(2S,5R)-5-aminooxan-2-yl]methyl]amino]ethyl acetate?
2-[acetyl-[[(2S,5R)-5-aminooxan-2-yl]methyl]amino]ethyl acetate has a molecular weight of 258.32 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[[(2S,5R)-5-aminooxan-2-yl]methyl]amino]ethyl acetate is sourced from PubChem (CID 70871771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).