methyl (E)-5-(benzylamino)pent-2-enoate

C13H17NO2 — CID 11085308

IUPACmethyl (E)-5-(benzylamino)pent-2-enoate
SMILESCOC(=O)/C=C/CCNCc1ccccc1
InChIInChI=1S/C13H17NO2/c1-16-13(15)9-5-6-10-14-11-12-7-3-2-4-8-12/h2-5,7-9,14H,6,10-11H2,1H3/b9-5+
InChIKeyAJAALYNHBPCKTL-WEVVVXLNSA-N
MW219.28 g/mol
LogP1.90
Rot. Bonds6

About methyl (E)-5-(benzylamino)pent-2-enoate

methyl (E)-5-(benzylamino)pent-2-enoate (PubChem CID 11085308) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl (E)-5-(benzylamino)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-(benzylamino)pent-2-enoate
PubChem CID11085308
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl (E)-5-(benzylamino)pent-2-enoate
SMILESCOC(=O)/C=C/CCNCc1ccccc1
InChIInChI=1S/C13H17NO2/c1-16-13(15)9-5-6-10-14-11-12-7-3-2-4-8-12/h2-5,7-9,14H,6,10-11H2,1H3/b9-5+
InChIKeyAJAALYNHBPCKTL-WEVVVXLNSA-N
XLogP1.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-(benzylamino)hex-3-en-2-one
CID 14810114
methyl 5-[benzyl(methyl)amino]pent-2-enoate
CID 59035143
methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate
CID 167312497
methyl (E)-5-phenylsulfanylpent-2-enoate
CID 15864765
methyl (E)-4-(benzylamino)-4-methylpent-2-enoate
CID 15360341
[4-[4-[(pent-3-enylamino)methyl]phenyl]phenyl]-phenylmethanone
CID 67853321
1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164679144
methyl (E)-5-[(2-hydroxy-2-methyl-3-phenylbutanoyl)amino]pent-2-enoate
CID 146100035
methyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate
CID 146099845
methyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate
CID 177471593
methyl (E)-6-oxohex-2-enoate
CID 11804854
methyl (E)-3-(dibenzylamino)prop-2-enoate
CID 5382919

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-(benzylamino)pent-2-enoate?
The IUPAC name of methyl (E)-5-(benzylamino)pent-2-enoate (CID 11085308) is methyl (E)-5-(benzylamino)pent-2-enoate.
What is the SMILES notation for methyl (E)-5-(benzylamino)pent-2-enoate?
The canonical SMILES for methyl (E)-5-(benzylamino)pent-2-enoate is COC(=O)/C=C/CCNCc1ccccc1.
What is the InChIKey of methyl (E)-5-(benzylamino)pent-2-enoate?
The InChIKey is AJAALYNHBPCKTL-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H17NO2/c1-16-13(15)9-5-6-10-14-11-12-7-3-2-4-8-12/h2-5,7-9,14H,6,10-11H2,1H3/b9-5+.
What are the key properties of methyl (E)-5-(benzylamino)pent-2-enoate?
methyl (E)-5-(benzylamino)pent-2-enoate has a molecular weight of 219.28 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(benzylamino)pent-2-enoate is sourced from PubChem (CID 11085308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).