ethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate

C13H23N3O2 — CID 8811574

IUPACethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/CC(C)(C)CN(C)C
InChIInChI=1S/C13H23N3O2/c1-6-18-12(17)11(7-14)8-15-9-13(2,3)10-16(4)5/h8,11H,6,9-10H2,1-5H3/b15-8+/t11-/m1/s1
InChIKeyHCTFXOGTNGHJHQ-OXFWXOROSA-N
MW253.35 g/mol
LogP1.35
Rot. Bonds7

About ethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate

ethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate (PubChem CID 8811574) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate
PubChem CID8811574
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nameethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/CC(C)(C)CN(C)C
InChIInChI=1S/C13H23N3O2/c1-6-18-12(17)11(7-14)8-15-9-13(2,3)10-16(4)5/h8,11H,6,9-10H2,1-5H3/b15-8+/t11-/m1/s1
InChIKeyHCTFXOGTNGHJHQ-OXFWXOROSA-N
XLogP1.35
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.35
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 (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate
CID 8811188
ethyl (2R)-2-cyano-3-iminopropanoate
CID 7070584
ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate
CID 8811927
ethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate
CID 18274056
ethyl (2R)-2-cyano-3-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylimino]propanoate
CID 11933784
ethyl 2-cyano-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methylimino]propanoate
CID 8811954
ethyl (2S)-2-cyano-3-[2-[4-(difluoromethoxy)phenyl]ethylimino]propanoate
CID 8821687
ethyl 2-cyano-3-(2-methoxyphenyl)iminopropanoate
CID 91899555
ethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate
CID 8821701
ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate
CID 54465384
[(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium
CID 8812554
ethyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 129270991

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate?
The IUPAC name of ethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate (CID 8811574) is ethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate?
The canonical SMILES for ethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate is CCOC(=O)[C@H](C#N)/C=N/CC(C)(C)CN(C)C.
What is the InChIKey of ethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate?
The InChIKey is HCTFXOGTNGHJHQ-OXFWXOROSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-18-12(17)11(7-14)8-15-9-13(2,3)10-16(4)5/h8,11H,6,9-10H2,1-5H3/b15-8+/t11-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate?
ethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate has a molecular weight of 253.35 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-3-[3-(dimethylamino)-2,2-dimethylpropyl]iminopropanoate is sourced from PubChem (CID 8811574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).