ethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate

C13H21N3O3 — CID 8811188

IUPACethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/CCCN1CCOCC1
InChIInChI=1S/C13H21N3O3/c1-2-19-13(17)12(10-14)11-15-4-3-5-16-6-8-18-9-7-16/h11-12H,2-9H2,1H3/b15-11+/t12-/m1/s1
InChIKeyQLQORXCIXMBSET-PKVLTRFUSA-N
MW267.33 g/mol
LogP0.48
Rot. Bonds7

About ethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate

ethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate (PubChem CID 8811188) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate
PubChem CID8811188
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nameethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/CCCN1CCOCC1
InChIInChI=1S/C13H21N3O3/c1-2-19-13(17)12(10-14)11-15-4-3-5-16-6-8-18-9-7-16/h11-12H,2-9H2,1H3/b15-11+/t12-/m1/s1
InChIKeyQLQORXCIXMBSET-PKVLTRFUSA-N
XLogP0.48
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-cyano-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylimino]propanoate
CID 8821701
1-O-ethyl 3-O-(7-morpholin-4-ylheptyl) 2-ethylpropanedioate
CID 67760616
ethyl 7-morpholin-4-ylheptanoate
CID 56691255
1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate
CID 78155177
ethyl acetate;4-propylmorpholine
CID 160534633
2-ethoxycarbonyl-4-morpholin-4-ylbutanoic acid
CID 103973536
ethyl 7-morpholin-4-ylheptanoate;hydrochloride
CID 71385589
ethyl 2-(3-morpholin-4-ylpropylamino)pentanoate
CID 83038145
ethyl 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propanoate;hydrobromide
CID 160558993
ethyl (2S)-2-amino-3-morpholin-4-ylpropanoate
CID 70159679
ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163442
ethyl 2-amino-4-(1,4-oxazepan-4-yl)butanoate
CID 63054023

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate?
The IUPAC name of ethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate (CID 8811188) is ethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate?
The canonical SMILES for ethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate is CCOC(=O)[C@H](C#N)/C=N/CCCN1CCOCC1.
What is the InChIKey of ethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate?
The InChIKey is QLQORXCIXMBSET-PKVLTRFUSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-2-19-13(17)12(10-14)11-15-4-3-5-16-6-8-18-9-7-16/h11-12H,2-9H2,1H3/b15-11+/t12-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate?
ethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate has a molecular weight of 267.33 g/mol, XLogP of 0.48, 7 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-(3-morpholin-4-ylpropylimino)propanoate is sourced from PubChem (CID 8811188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).