ethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate

C10H14N2O4 — CID 8811904

IUPACethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/[C@@H](C)C(=O)OC
InChIInChI=1S/C10H14N2O4/c1-4-16-10(14)8(5-11)6-12-7(2)9(13)15-3/h6-8H,4H2,1-3H3/b12-6+/t7-,8+/m0/s1
InChIKeyDPZHNPBTLXQTHA-ILXQOLDISA-N
MW226.23 g/mol
LogP0.32
Rot. Bonds5

About ethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate

ethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate (PubChem CID 8811904) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate
PubChem CID8811904
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Nameethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/[C@@H](C)C(=O)OC
InChIInChI=1S/C10H14N2O4/c1-4-16-10(14)8(5-11)6-12-7(2)9(13)15-3/h6-8H,4H2,1-3H3/b12-6+/t7-,8+/m0/s1
InChIKeyDPZHNPBTLXQTHA-ILXQOLDISA-N
XLogP0.32
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 12603277
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Ethyl 2-cyano-2-(1-ethoxypropylideneamino)acetate
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Diethyl 2-(2-cyanoethylideneamino)propanedioate
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Diethyl 2-(2-cyanopropylideneamino)propanedioate
CID 90879862
Diethyl 2-(2-cyanobutylideneamino)propanedioate
CID 90966553
Ethyl 2-cyano-3-(cyanomethylimino)propanoate
CID 123269444
ethyl (2R)-2-(2-methylpropylideneamino)propanoate
CID 166078687
Ethyl 2-(2,2-dicyanoethylideneamino)acetate
CID 7018201
ethyl (2S)-2-cyano-3-(2-methoxy-2-oxoethyl)iminopropanoate
CID 8811431
ethyl (2S)-2-cyano-3-[(2S)-1-methoxypropan-2-yl]iminopropanoate
CID 8811556

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate?
The IUPAC name of ethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate (CID 8811904) is ethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate?
The canonical SMILES for ethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate is CCOC(=O)[C@H](C#N)/C=N/[C@@H](C)C(=O)OC.
What is the InChIKey of ethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate?
The InChIKey is DPZHNPBTLXQTHA-ILXQOLDISA-N. The full InChI is InChI=1S/C10H14N2O4/c1-4-16-10(14)8(5-11)6-12-7(2)9(13)15-3/h6-8H,4H2,1-3H3/b12-6+/t7-,8+/m0/s1.
What are the key properties of ethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate?
ethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate has a molecular weight of 226.23 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate is sourced from PubChem (CID 8811904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).