ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate

C19H26N2O2 — CID 11573236

IUPACethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)N(CC#N)Cc1ccccc1
InChIInChI=1S/C19H26N2O2/c1-4-23-19(22)11-10-18(14-16(2)3)21(13-12-20)15-17-8-6-5-7-9-17/h5-11,16,18H,4,13-15H2,1-3H3/b11-10+/t18-/m1/s1
InChIKeyNEGLZZCMSHUZIA-DOJUMQAQSA-N
MW314.43 g/mol
LogP3.55
Rot. Bonds9

About ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate

ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate (PubChem CID 11573236) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate
PubChem CID11573236
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Nameethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)N(CC#N)Cc1ccccc1
InChIInChI=1S/C19H26N2O2/c1-4-23-19(22)11-10-18(14-16(2)3)21(13-12-20)15-17-8-6-5-7-9-17/h5-11,16,18H,4,13-15H2,1-3H3/b11-10+/t18-/m1/s1
InChIKeyNEGLZZCMSHUZIA-DOJUMQAQSA-N
XLogP3.55
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.55
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

3-[benzyl(cyanomethyl)amino]butanoic acid
CID 13242199
ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate
CID 102186725
2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile
CID 71988819
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate
CID 101103473
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
ethyl 2-[benzyl(cyanomethyl)amino]acetate
CID 78977806
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 134847688
ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate
CID 101166628
ethyl (Z,4R,5S)-6-oxo-4,5,7-tris(phenylmethoxy)hept-2-enoate
CID 11488687

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate (CID 11573236) is ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate is CCOC(=O)/C=C/[C@H](CC(C)C)N(CC#N)Cc1ccccc1.
What is the InChIKey of ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate?
The InChIKey is NEGLZZCMSHUZIA-DOJUMQAQSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-4-23-19(22)11-10-18(14-16(2)3)21(13-12-20)15-17-8-6-5-7-9-17/h5-11,16,18H,4,13-15H2,1-3H3/b11-10+/t18-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate?
ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]-6-methylhept-2-enoate has a molecular weight of 314.43 g/mol, XLogP of 3.55, 9 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]-6-methylhept-2-enoate is sourced from PubChem (CID 11573236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).