[butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate

C13H21NO4 — CID 174524983

IUPAC[butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate
SMILESC=CC(=O)ON(CCCC)C(=O)C(CC)C(C)=O
InChIInChI=1S/C13H21NO4/c1-5-8-9-14(18-12(16)7-3)13(17)11(6-2)10(4)15/h7,11H,3,5-6,8-9H2,1-2,4H3
InChIKeyVCXVYELANUSDKJ-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.87
Rot. Bonds7

About [butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate

[butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate (PubChem CID 174524983) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is [butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate.

Molecular Properties

Compound Name[butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate
PubChem CID174524983
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name[butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate
SMILESC=CC(=O)ON(CCCC)C(=O)C(CC)C(C)=O
InChIInChI=1S/C13H21NO4/c1-5-8-9-14(18-12(16)7-3)13(17)11(6-2)10(4)15/h7,11H,3,5-6,8-9H2,1-2,4H3
InChIKeyVCXVYELANUSDKJ-UHFFFAOYSA-N
XLogP1.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[butyl(pentan-3-yl)amino] prop-2-enoate
CID 21315273
[butyl(phenoxycarbonyl)amino] prop-2-enoate
CID 87600273
[ethyl(methoxycarbonyl)amino] prop-2-enoate
CID 174452943
[ethyl(pentan-3-yl)amino] prop-2-enoate
CID 87581943
[ethyl(2-methylpropoxycarbonyl)amino] prop-2-enoate
CID 145309283
[ethyl(methyl)amino] prop-2-enoate
CID 154170734
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
1-hydroxyoctyl prop-2-enoate
CID 22340227
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
(dihexylamino)methyl prop-2-enoate
CID 22389684
dodecan-3-yl prop-2-enoate
CID 543279
butan-2-one;butyl prop-2-enoate
CID 88737685

Frequently Asked Questions

What is the IUPAC name of [butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate?
The IUPAC name of [butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate (CID 174524983) is [butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate.
What is the SMILES notation for [butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate?
The canonical SMILES for [butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate is C=CC(=O)ON(CCCC)C(=O)C(CC)C(C)=O.
What is the InChIKey of [butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate?
The InChIKey is VCXVYELANUSDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-8-9-14(18-12(16)7-3)13(17)11(6-2)10(4)15/h7,11H,3,5-6,8-9H2,1-2,4H3.
What are the key properties of [butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate?
[butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate has a molecular weight of 255.31 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate is sourced from PubChem (CID 174524983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).