butyl 2-benzamido-3-methylbut-2-enoate

C16H21NO3 — CID 2282450

IUPACbutyl 2-benzamido-3-methylbut-2-enoate
SMILESCCCCOC(=O)C(NC(=O)c1ccccc1)=C(C)C
InChIInChI=1S/C16H21NO3/c1-4-5-11-20-16(19)14(12(2)3)17-15(18)13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H,17,18)
InChIKeyNDRGGDPLOCOUHU-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.05
Rot. Bonds6

About butyl 2-benzamido-3-methylbut-2-enoate

butyl 2-benzamido-3-methylbut-2-enoate (PubChem CID 2282450) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is butyl 2-benzamido-3-methylbut-2-enoate.

Molecular Properties

Compound Namebutyl 2-benzamido-3-methylbut-2-enoate
PubChem CID2282450
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namebutyl 2-benzamido-3-methylbut-2-enoate
SMILESCCCCOC(=O)C(NC(=O)c1ccccc1)=C(C)C
InChIInChI=1S/C16H21NO3/c1-4-5-11-20-16(19)14(12(2)3)17-15(18)13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H,17,18)
InChIKeyNDRGGDPLOCOUHU-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of butyl 2-benzamido-3-methylbut-2-enoate?
The IUPAC name of butyl 2-benzamido-3-methylbut-2-enoate (CID 2282450) is butyl 2-benzamido-3-methylbut-2-enoate.
What is the SMILES notation for butyl 2-benzamido-3-methylbut-2-enoate?
The canonical SMILES for butyl 2-benzamido-3-methylbut-2-enoate is CCCCOC(=O)C(NC(=O)c1ccccc1)=C(C)C.
What is the InChIKey of butyl 2-benzamido-3-methylbut-2-enoate?
The InChIKey is NDRGGDPLOCOUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-5-11-20-16(19)14(12(2)3)17-15(18)13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H,17,18).
What are the key properties of butyl 2-benzamido-3-methylbut-2-enoate?
butyl 2-benzamido-3-methylbut-2-enoate has a molecular weight of 275.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-benzamido-3-methylbut-2-enoate is sourced from PubChem (CID 2282450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).