ethyl (1E,2S)-2-amino-N-hydroxypropanimidate

C5H12N2O2 — CID 55285028

IUPACethyl (1E,2S)-2-amino-N-hydroxypropanimidate
SMILESCCO/C(=N/O)[C@H](C)N
InChIInChI=1S/C5H12N2O2/c1-3-9-5(7-8)4(2)6/h4,8H,3,6H2,1-2H3/b7-5+/t4-/m0/s1
InChIKeyVJNGQKBBKDGZAR-LXZBKHJPSA-N
MW132.16 g/mol
LogP0.16
Rot. Bonds2

About ethyl (1E,2S)-2-amino-N-hydroxypropanimidate

ethyl (1E,2S)-2-amino-N-hydroxypropanimidate (PubChem CID 55285028) has the molecular formula C5H12N2O2 and a molecular weight of 132.16 g/mol. Its IUPAC name is ethyl (1E,2S)-2-amino-N-hydroxypropanimidate.

Molecular Properties

Compound Nameethyl (1E,2S)-2-amino-N-hydroxypropanimidate
PubChem CID55285028
Molecular FormulaC5H12N2O2
Molecular Weight132.16 g/mol
Exact Mass132.09
IUPAC Nameethyl (1E,2S)-2-amino-N-hydroxypropanimidate
SMILESCCO/C(=N/O)[C@H](C)N
InChIInChI=1S/C5H12N2O2/c1-3-9-5(7-8)4(2)6/h4,8H,3,6H2,1-2H3/b7-5+/t4-/m0/s1
InChIKeyVJNGQKBBKDGZAR-LXZBKHJPSA-N
XLogP0.16
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-aminopropanoate;hydrochloride
CID 10236019
ethyl (2S)-2-aminopropanoate;molecular hydrogen
CID 145195719
ethyl (1E)-N-hydroxyethanimidate
CID 5363167
ethyl (2E)-2-hydroxyimino-3-methylbutanoate
CID 11094910
ethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate
CID 14245746
diethyl N,N'-dihydroxypropanediimidate
CID 174681376
ethyl 4-amino-4-hydroxyimino-3-methylbutanoate
CID 173470343
ethoxycarbonyl (2S)-2-aminopropanoate
CID 57068155
ethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate
CID 92529443
ethyl (1Z)-N-hydroxy-2-iodoethanimidate
CID 126725642
2,2-diethoxy-N'-hydroxyethanimidamide
CID 40607073
ethyl (2S)-2-amino-3-propan-2-yloxypropanoate
CID 94053176

Frequently Asked Questions

What is the IUPAC name of ethyl (1E,2S)-2-amino-N-hydroxypropanimidate?
The IUPAC name of ethyl (1E,2S)-2-amino-N-hydroxypropanimidate (CID 55285028) is ethyl (1E,2S)-2-amino-N-hydroxypropanimidate.
What is the SMILES notation for ethyl (1E,2S)-2-amino-N-hydroxypropanimidate?
The canonical SMILES for ethyl (1E,2S)-2-amino-N-hydroxypropanimidate is CCO/C(=N/O)[C@H](C)N.
What is the InChIKey of ethyl (1E,2S)-2-amino-N-hydroxypropanimidate?
The InChIKey is VJNGQKBBKDGZAR-LXZBKHJPSA-N. The full InChI is InChI=1S/C5H12N2O2/c1-3-9-5(7-8)4(2)6/h4,8H,3,6H2,1-2H3/b7-5+/t4-/m0/s1.
What are the key properties of ethyl (1E,2S)-2-amino-N-hydroxypropanimidate?
ethyl (1E,2S)-2-amino-N-hydroxypropanimidate has a molecular weight of 132.16 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E,2S)-2-amino-N-hydroxypropanimidate is sourced from PubChem (CID 55285028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).