ethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate

C15H25N3O3 — CID 8821701

IUPACethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/C[C@@H]1CN(CC(C)C)CCO1
InChIInChI=1S/C15H25N3O3/c1-4-20-15(19)13(7-16)8-17-9-14-11-18(5-6-21-14)10-12(2)3/h8,12-14H,4-6,9-11H2,1-3H3/b17-8+/t13-,14+/m0/s1
InChIKeyAKPDBRYHMOHNMN-RXZALDHMSA-N
MW295.38 g/mol
LogP1.12
Rot. Bonds7

About ethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate

ethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate (PubChem CID 8821701) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate
PubChem CID8821701
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Nameethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/C[C@@H]1CN(CC(C)C)CCO1
InChIInChI=1S/C15H25N3O3/c1-4-20-15(19)13(7-16)8-17-9-14-11-18(5-6-21-14)10-12(2)3/h8,12-14H,4-6,9-11H2,1-3H3/b17-8+/t13-,14+/m0/s1
InChIKeyAKPDBRYHMOHNMN-RXZALDHMSA-N
XLogP1.12
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.12
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

ethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate
CID 8811188
(2R)-2-[[4-(2-methylpropyl)morpholin-2-yl]methoxy]propanoic acid
CID 104875585
ethyl 4-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]butanoate
CID 60687522
[4-(2-methylpropyl)morpholin-2-yl]methyl cyclobutanecarboxylate
CID 78832861
4-acetyl-N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide
CID 110963591
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-propylguanidine
CID 111227827
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-propylguanidine;hydroiodide
CID 111227826
3-methyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperidine-1-carboximidamide
CID 111032592
(2S)-2-(3-methylbutyl)-4-(2-methylpropyl)morpholine
CID 161175783
methyl 3-(2-ethylmorpholin-4-yl)-2-methylpropanoate
CID 43562855
3-ethyl-1,1-dimethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369255
[4-(2-methylpropyl)morpholin-2-yl]methyl 2-cyclohexylacetate
CID 78831240

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate?
The IUPAC name of ethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate (CID 8821701) is ethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate.
What is the SMILES notation for ethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate?
The canonical SMILES for ethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate is CCOC(=O)[C@@H](C#N)/C=N/C[C@@H]1CN(CC(C)C)CCO1.
What is the InChIKey of ethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate?
The InChIKey is AKPDBRYHMOHNMN-RXZALDHMSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-4-20-15(19)13(7-16)8-17-9-14-11-18(5-6-21-14)10-12(2)3/h8,12-14H,4-6,9-11H2,1-3H3/b17-8+/t13-,14+/m0/s1.
What are the key properties of ethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate?
ethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate has a molecular weight of 295.38 g/mol, XLogP of 1.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate is sourced from PubChem (CID 8821701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).