ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate

C9H16N2O3 — CID 142309986

IUPACethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate
SMILESCCOC(=O)CCN(O)[C@@H](C)CC#N
InChIInChI=1S/C9H16N2O3/c1-3-14-9(12)5-7-11(13)8(2)4-6-10/h8,13H,3-5,7H2,1-2H3/t8-/m0/s1
InChIKeyQUAOAOPAXHOHBD-QMMMGPOBSA-N
MW200.24 g/mol
LogP0.93
Rot. Bonds6

About ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate

ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate (PubChem CID 142309986) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate
PubChem CID142309986
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nameethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate
SMILESCCOC(=O)CCN(O)[C@@H](C)CC#N
InChIInChI=1S/C9H16N2O3/c1-3-14-9(12)5-7-11(13)8(2)4-6-10/h8,13H,3-5,7H2,1-2H3/t8-/m0/s1
InChIKeyQUAOAOPAXHOHBD-QMMMGPOBSA-N
XLogP0.93
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate
CID 63223074
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879
ethyl 4-[cyanomethyl(propyl)amino]-4-oxobutanoate
CID 21474642
ethyl 3-[hydroxy(oxido)amino]propanoate
CID 163126069
ethyl 3-[(3-ethoxy-3-oxopropyl)-propylamino]propanoate
CID 11368942
ethyl 3-[amino(butan-2-yl)amino]propanoate
CID 156543048
ethyl 13-cyanotridecanoate
CID 66560763
ethyl 6-cyanohexanoate
CID 24976
ethyl 3-[2-[bis(3-ethoxy-3-oxopropyl)amino]ethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 87322437
ethyl (3R)-4-cyano-3-methoxybutanoate
CID 90295827
ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate
CID 59018172

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate?
The IUPAC name of ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate (CID 142309986) is ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate.
What is the SMILES notation for ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate?
The canonical SMILES for ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate is CCOC(=O)CCN(O)[C@@H](C)CC#N.
What is the InChIKey of ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate?
The InChIKey is QUAOAOPAXHOHBD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-3-14-9(12)5-7-11(13)8(2)4-6-10/h8,13H,3-5,7H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate?
ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate has a molecular weight of 200.24 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate is sourced from PubChem (CID 142309986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).