ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate

C10H16N2O2 — CID 134385172

IUPACethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)N[C@@H](C)CC#N
InChIInChI=1S/C10H16N2O2/c1-4-14-10(13)7-9(3)12-8(2)5-6-11/h7-8,12H,4-5H2,1-3H3/b9-7+/t8-/m0/s1
InChIKeyWCBCWHOAEMVMNJ-INTFFVIUSA-N
MW196.25 g/mol
LogP1.35
Rot. Bonds5

About ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate

ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate (PubChem CID 134385172) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate
PubChem CID134385172
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nameethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)N[C@@H](C)CC#N
InChIInChI=1S/C10H16N2O2/c1-4-14-10(13)7-9(3)12-8(2)5-6-11/h7-8,12H,4-5H2,1-3H3/b9-7+/t8-/m0/s1
InChIKeyWCBCWHOAEMVMNJ-INTFFVIUSA-N
XLogP1.35
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid
CID 139328222
2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid
CID 20522608
(2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid
CID 88753259
N-[(2R)-1-cyanopropan-2-yl]acetamide
CID 55299754
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
ethyl (E)-3-cyanobut-2-enoate
CID 5355913
sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride
CID 173434114
potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate
CID 23709840
(2S)-2-amino-N-(1-cyanopropan-2-yl)propanamide
CID 62093737
ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate
CID 88796370
ethyl (E)-3-(2,2-dimethylhydrazinyl)but-2-enoate
CID 10057986
ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate
CID 5291465

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate (CID 134385172) is ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate is CCOC(=O)/C=C(\C)N[C@@H](C)CC#N.
What is the InChIKey of ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate?
The InChIKey is WCBCWHOAEMVMNJ-INTFFVIUSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-4-14-10(13)7-9(3)12-8(2)5-6-11/h7-8,12H,4-5H2,1-3H3/b9-7+/t8-/m0/s1.
What are the key properties of ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate?
ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate has a molecular weight of 196.25 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate is sourced from PubChem (CID 134385172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).