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

C10H11NO2 — CID 12649137

IUPACbenzyl (E)-3-aminoprop-2-enoate
SMILESN/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C10H11NO2/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-7H,8,11H2/b7-6+
InChIKeyJBXSEIONXKEDFF-VOTSOKGWSA-N
MW177.20 g/mol
LogP1.20
Rot. Bonds3

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

benzyl (E)-3-aminoprop-2-enoate (PubChem CID 12649137) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is benzyl (E)-3-aminoprop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-aminoprop-2-enoate
PubChem CID12649137
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Namebenzyl (E)-3-aminoprop-2-enoate
SMILESN/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C10H11NO2/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-7H,8,11H2/b7-6+
InChIKeyJBXSEIONXKEDFF-VOTSOKGWSA-N
XLogP1.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.20
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

4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
benzyl (E)-but-2-enoate
CID 5356259
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
benzyl hex-2-enoate
CID 3828590
1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
CID 174849176
benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate
CID 134963166
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-aminoprop-2-enoate?
The IUPAC name of benzyl (E)-3-aminoprop-2-enoate (CID 12649137) is benzyl (E)-3-aminoprop-2-enoate.
What is the SMILES notation for benzyl (E)-3-aminoprop-2-enoate?
The canonical SMILES for benzyl (E)-3-aminoprop-2-enoate is N/C=C/C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3-aminoprop-2-enoate?
The InChIKey is JBXSEIONXKEDFF-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H11NO2/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-7H,8,11H2/b7-6+.
What are the key properties of benzyl (E)-3-aminoprop-2-enoate?
benzyl (E)-3-aminoprop-2-enoate has a molecular weight of 177.20 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-aminoprop-2-enoate is sourced from PubChem (CID 12649137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).