benzyl (E)-3-aminobut-2-enoate

C11H13NO2 — CID 12502819

IUPACbenzyl (E)-3-aminobut-2-enoate
SMILESC/C(N)=C\C(=O)OCc1ccccc1
InChIInChI=1S/C11H13NO2/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-7H,8,12H2,1H3/b9-7+
InChIKeyLPYNWRPARGBJOL-VQHVLOKHSA-N
MW191.23 g/mol
LogP1.59
Rot. Bonds3

About benzyl (E)-3-aminobut-2-enoate

benzyl (E)-3-aminobut-2-enoate (PubChem CID 12502819) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is benzyl (E)-3-aminobut-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-aminobut-2-enoate
PubChem CID12502819
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namebenzyl (E)-3-aminobut-2-enoate
SMILESC/C(N)=C\C(=O)OCc1ccccc1
InChIInChI=1S/C11H13NO2/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-7H,8,12H2,1H3/b9-7+
InChIKeyLPYNWRPARGBJOL-VQHVLOKHSA-N
XLogP1.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzyl acetate
CID 8785
Benzyl tiglate
CID 250096
Benzyl methacrylate
CID 17236
Benzyl crotonate, (E)-
CID 5356259
2-Butenoic acid, phenylmethyl ester
CID 97885
Benzyl 2,3-dimethylcrotonate
CID 61402
2-Butenoic acid, 3-methyl-, phenylmethyl ester
CID 162264
Benzyl angelate
CID 5368342
D-Alanine, phenylmethyl ester
CID 726857
Benzyl cyanoformate
CID 79660
Benzyl L-alaninate hydrochloride
CID 437645
Benzyl 2-methylbut-2-enoate
CID 61967

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-aminobut-2-enoate?
The IUPAC name of benzyl (E)-3-aminobut-2-enoate (CID 12502819) is benzyl (E)-3-aminobut-2-enoate.
What is the SMILES notation for benzyl (E)-3-aminobut-2-enoate?
The canonical SMILES for benzyl (E)-3-aminobut-2-enoate is C/C(N)=C\C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3-aminobut-2-enoate?
The InChIKey is LPYNWRPARGBJOL-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H13NO2/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-7H,8,12H2,1H3/b9-7+.
What are the key properties of benzyl (E)-3-aminobut-2-enoate?
benzyl (E)-3-aminobut-2-enoate has a molecular weight of 191.23 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-aminobut-2-enoate is sourced from PubChem (CID 12502819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).