ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate

C14H17NO3 — CID 6119204

IUPACethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1ccccc1C
InChIInChI=1S/C14H17NO3/c1-4-18-13(16)9-11(3)15-14(17)12-8-6-5-7-10(12)2/h5-9H,4H2,1-3H3,(H,15,17)/b11-9+
InChIKeyORFKAWITYWDJDU-PKNBQFBNSA-N
MW247.29 g/mol
LogP2.19
Rot. Bonds4

About ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate

ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate (PubChem CID 6119204) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate
PubChem CID6119204
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1ccccc1C
InChIInChI=1S/C14H17NO3/c1-4-18-13(16)9-11(3)15-14(17)12-8-6-5-7-10(12)2/h5-9H,4H2,1-3H3,(H,15,17)/b11-9+
InChIKeyORFKAWITYWDJDU-PKNBQFBNSA-N
XLogP2.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.19
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

ethyl 3-chloro-3-(2-methylphenyl)prop-2-enoate
CID 86586403
ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate
CID 6119427
ethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate
CID 6119528
ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate
CID 6119297
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
bis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate
CID 161033990
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate
CID 19511921
ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate
CID 6152088
ethyl N-(2-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7338518
ethyl (E)-3-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]but-2-enoate
CID 19467659

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate (CID 6119204) is ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)c1ccccc1C.
What is the InChIKey of ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate?
The InChIKey is ORFKAWITYWDJDU-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-18-13(16)9-11(3)15-14(17)12-8-6-5-7-10(12)2/h5-9H,4H2,1-3H3,(H,15,17)/b11-9+.
What are the key properties of ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate?
ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate has a molecular weight of 247.29 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate is sourced from PubChem (CID 6119204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).