ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate

C10H17NO4 — CID 54160225

IUPACethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate
SMILESCCOC(=O)C/C=N/[C@@H](C)COC(C)=O
InChIInChI=1S/C10H17NO4/c1-4-14-10(13)5-6-11-8(2)7-15-9(3)12/h6,8H,4-5,7H2,1-3H3/b11-6+/t8-/m0/s1
InChIKeyONWRKOYPDQSUQK-KIFNTFBYSA-N
MW215.25 g/mol
LogP0.96
Rot. Bonds6

About ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate

ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate (PubChem CID 54160225) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate
PubChem CID54160225
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nameethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate
SMILESCCOC(=O)C/C=N/[C@@H](C)COC(C)=O
InChIInChI=1S/C10H17NO4/c1-4-14-10(13)5-6-11-8(2)7-15-9(3)12/h6,8H,4-5,7H2,1-3H3/b11-6+/t8-/m0/s1
InChIKeyONWRKOYPDQSUQK-KIFNTFBYSA-N
XLogP0.96
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl acetate;bis(propan-2-ol)
CID 87186921
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl (E)-5-oxohex-3-enoate
CID 15568425
ethyl acetate;propan-2-ol;hydrate
CID 22041847
2-methylpropyl acetate;hydrate
CID 86585368
ethyl acetate;methanol;hydrate
CID 87229017
bis(butan-2-ol);ethyl acetate
CID 139558654
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
ethyl acetate;tris(2-methylpentane)
CID 173095703
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate?
The IUPAC name of ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate (CID 54160225) is ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate.
What is the SMILES notation for ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate?
The canonical SMILES for ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate is CCOC(=O)C/C=N/[C@@H](C)COC(C)=O.
What is the InChIKey of ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate?
The InChIKey is ONWRKOYPDQSUQK-KIFNTFBYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-4-14-10(13)5-6-11-8(2)7-15-9(3)12/h6,8H,4-5,7H2,1-3H3/b11-6+/t8-/m0/s1.
What are the key properties of ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate?
ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate has a molecular weight of 215.25 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-1-acetyloxypropan-2-yl]iminopropanoate is sourced from PubChem (CID 54160225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).