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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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).