N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide

C9H17NO3 — CID 177452239

IUPACN-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide
SMILESCCOC(=O)[C@H](C)/[N+]([O-])=C/C(C)C
InChIInChI=1S/C9H17NO3/c1-5-13-9(11)8(4)10(12)6-7(2)3/h6-8H,5H2,1-4H3/b10-6-/t8-/m0/s1
InChIKeyVHAJZKKTAIIBLW-KZSPTFSBSA-N
MW187.24 g/mol
LogP1.18
Rot. Bonds4

About N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide

N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide (PubChem CID 177452239) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide.

Molecular Properties

Compound NameN-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide
PubChem CID177452239
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC NameN-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide
SMILESCCOC(=O)[C@H](C)/[N+]([O-])=C/C(C)C
InChIInChI=1S/C9H17NO3/c1-5-13-9(11)8(4)10(12)6-7(2)3/h6-8H,5H2,1-4H3/b10-6-/t8-/m0/s1
InChIKeyVHAJZKKTAIIBLW-KZSPTFSBSA-N
XLogP1.18
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate
CID 102294097
ethyl 2,3-dimethylpentanoate
CID 55255239
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl 2-nitramidopropanoate
CID 131858521
2-ethoxycarbonyl-3-methylpentanoic acid
CID 53414267
ethyl 2,5-dimethyl-3-nitroheptanoate
CID 151399537
diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate
CID 121222735
diethyl 2-methylpropanedioate;zirconium
CID 174876844
pentyl 2-nitropropanoate
CID 91619014
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide?
The IUPAC name of N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide (CID 177452239) is N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide.
What is the SMILES notation for N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide?
The canonical SMILES for N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide is CCOC(=O)[C@H](C)/[N+]([O-])=C/C(C)C.
What is the InChIKey of N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide?
The InChIKey is VHAJZKKTAIIBLW-KZSPTFSBSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-13-9(11)8(4)10(12)6-7(2)3/h6-8H,5H2,1-4H3/b10-6-/t8-/m0/s1.
What are the key properties of N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide?
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide has a molecular weight of 187.24 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide is sourced from PubChem (CID 177452239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).