ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]pent-2-enoate

C16H20N2O2 — CID 11425761

IUPACethyl (E,4S)-4-[benzyl(cyanomethyl)amino]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)N(CC#N)Cc1ccccc1
InChIInChI=1S/C16H20N2O2/c1-3-20-16(19)10-9-14(2)18(12-11-17)13-15-7-5-4-6-8-15/h4-10,14H,3,12-13H2,1-2H3/b10-9+/t14-/m0/s1
InChIKeySTFFFRIYQRGEKI-HBWSCVEGSA-N
MW272.35 g/mol
LogP2.52
Rot. Bonds7

About ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]pent-2-enoate

ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]pent-2-enoate (PubChem CID 11425761) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[benzyl(cyanomethyl)amino]pent-2-enoate
PubChem CID11425761
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nameethyl (E,4S)-4-[benzyl(cyanomethyl)amino]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)N(CC#N)Cc1ccccc1
InChIInChI=1S/C16H20N2O2/c1-3-20-16(19)10-9-14(2)18(12-11-17)13-15-7-5-4-6-8-15/h4-10,14H,3,12-13H2,1-2H3/b10-9+/t14-/m0/s1
InChIKeySTFFFRIYQRGEKI-HBWSCVEGSA-N
XLogP2.52
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzenemethanaminium, N,N-dimethyl-N-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl]-, chloride (1:1)
CID 94530
Dimethylaminoethyl acrylate benzyl chloride
CID 162073
Ethyl 2-(1-benzylpiperidin-4-ylidene)-2-cyanoacetate
CID 424752
Cinnamic acid, 3-(diethylamino)propyl ester
CID 5368051
1-Benzyl-1,2,3,6-tetrahydro-pyridine-4-carboxylic acid ethyl ester
CID 2893620
(Z)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester
CID 10018854
(E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester
CID 11151331
methyl (E)-3-(1-benzyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate
CID 44202079
Ethyl 1-benzyl-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 787906
Benzyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 44139789
Benzyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium bromide
CID 44139939
Apothesine HCl
CID 6433200

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]pent-2-enoate (CID 11425761) is ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]pent-2-enoate is CCOC(=O)/C=C/[C@H](C)N(CC#N)Cc1ccccc1.
What is the InChIKey of ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]pent-2-enoate?
The InChIKey is STFFFRIYQRGEKI-HBWSCVEGSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-20-16(19)10-9-14(2)18(12-11-17)13-15-7-5-4-6-8-15/h4-10,14H,3,12-13H2,1-2H3/b10-9+/t14-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]pent-2-enoate?
ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]pent-2-enoate has a molecular weight of 272.35 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]pent-2-enoate is sourced from PubChem (CID 11425761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).