[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C16H20N2O5 — CID 9287846

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCCC(C)(C)NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O5/c1-4-16(2,3)17-14(19)11-23-15(20)10-9-12-7-5-6-8-13(12)18(21)22/h5-10H,4,11H2,1-3H3,(H,17,19)/b10-9+
InChIKeyIJUCAPKDCKVTOO-MDZDMXLPSA-N
MW320.34 g/mol
LogP2.46
Rot. Bonds7

About [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 9287846) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID9287846
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCCC(C)(C)NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O5/c1-4-16(2,3)17-14(19)11-23-15(20)10-9-12-7-5-6-8-13(12)18(21)22/h5-10H,4,11H2,1-3H3,(H,17,19)/b10-9+
InChIKeyIJUCAPKDCKVTOO-MDZDMXLPSA-N
XLogP2.46
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533583
[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287837
[2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2534012
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533920
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287779
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287787
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491471
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533871
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533844
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543710

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 9287846) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is CCC(C)(C)NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is IJUCAPKDCKVTOO-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-4-16(2,3)17-14(19)11-23-15(20)10-9-12-7-5-6-8-13(12)18(21)22/h5-10H,4,11H2,1-3H3,(H,17,19)/b10-9+.
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 320.34 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 9287846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).