benzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate

C21H21NO4 — CID 74832949

IUPACbenzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate
SMILESC=C=C(C(=O)OCc1ccccc1)C(NC(=O)OCC)c1ccccc1
InChIInChI=1S/C21H21NO4/c1-3-18(20(23)26-15-16-11-7-5-8-12-16)19(22-21(24)25-4-2)17-13-9-6-10-14-17/h5-14,19H,1,4,15H2,2H3,(H,22,24)
InChIKeyPIFPTYCAYKJNMS-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.93
Rot. Bonds7

About benzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate

benzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate (PubChem CID 74832949) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is benzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate.

Molecular Properties

Compound Namebenzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate
PubChem CID74832949
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namebenzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate
SMILESC=C=C(C(=O)OCc1ccccc1)C(NC(=O)OCC)c1ccccc1
InChIInChI=1S/C21H21NO4/c1-3-18(20(23)26-15-16-11-7-5-8-12-16)19(22-21(24)25-4-2)17-13-9-6-10-14-17/h5-14,19H,1,4,15H2,2H3,(H,22,24)
InChIKeyPIFPTYCAYKJNMS-UHFFFAOYSA-N
XLogP3.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1E)-N-hydroxy-2-phenyl-2-(phenylmethoxycarbonylamino)ethanimidate
CID 101141605
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate
CID 86074965
ethyl 2-[methyl-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
CID 141172480
benzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate
CID 101463833
[(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate
CID 91750971
benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
CID 73006787
ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate
CID 102234074
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate
CID 57186789
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 14393171

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate?
The IUPAC name of benzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate (CID 74832949) is benzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate.
What is the SMILES notation for benzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate?
The canonical SMILES for benzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate is C=C=C(C(=O)OCc1ccccc1)C(NC(=O)OCC)c1ccccc1.
What is the InChIKey of benzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate?
The InChIKey is PIFPTYCAYKJNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-18(20(23)26-15-16-11-7-5-8-12-16)19(22-21(24)25-4-2)17-13-9-6-10-14-17/h5-14,19H,1,4,15H2,2H3,(H,22,24).
What are the key properties of benzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate?
benzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate has a molecular weight of 351.40 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate is sourced from PubChem (CID 74832949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).