2-methylpropyl 4-(butylamino)-4-oxobut-2-enoate

C12H21NO3 — CID 54121284

IUPAC2-methylpropyl 4-(butylamino)-4-oxobut-2-enoate
SMILESCCCCNC(=O)C=CC(=O)OCC(C)C
InChIInChI=1S/C12H21NO3/c1-4-5-8-13-11(14)6-7-12(15)16-9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,13,14)
InChIKeyNNWABWAFKFQKMY-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.66
Rot. Bonds7

About 2-methylpropyl 4-(butylamino)-4-oxobut-2-enoate

2-methylpropyl 4-(butylamino)-4-oxobut-2-enoate (PubChem CID 54121284) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-methylpropyl 4-(butylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-methylpropyl 4-(butylamino)-4-oxobut-2-enoate
PubChem CID54121284
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-methylpropyl 4-(butylamino)-4-oxobut-2-enoate
SMILESCCCCNC(=O)C=CC(=O)OCC(C)C
InChIInChI=1S/C12H21NO3/c1-4-5-8-13-11(14)6-7-12(15)16-9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,13,14)
InChIKeyNNWABWAFKFQKMY-UHFFFAOYSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.66
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 2-methylpropyl 4-(butylamino)-4-oxobut-2-enoate?
The IUPAC name of 2-methylpropyl 4-(butylamino)-4-oxobut-2-enoate (CID 54121284) is 2-methylpropyl 4-(butylamino)-4-oxobut-2-enoate.
What is the SMILES notation for 2-methylpropyl 4-(butylamino)-4-oxobut-2-enoate?
The canonical SMILES for 2-methylpropyl 4-(butylamino)-4-oxobut-2-enoate is CCCCNC(=O)C=CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-(butylamino)-4-oxobut-2-enoate?
The InChIKey is NNWABWAFKFQKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-5-8-13-11(14)6-7-12(15)16-9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,13,14).
What are the key properties of 2-methylpropyl 4-(butylamino)-4-oxobut-2-enoate?
2-methylpropyl 4-(butylamino)-4-oxobut-2-enoate has a molecular weight of 227.30 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(butylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 54121284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).