(E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid

C9H15NO3 — CID 115177095

IUPAC(E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid
SMILESCN(C(=O)/C=C/C(=O)O)C(C)(C)C
InChIInChI=1S/C9H15NO3/c1-9(2,3)10(4)7(11)5-6-8(12)13/h5-6H,1-4H3,(H,12,13)/b6-5+
InChIKeyQXNCJJCCKMYUAB-AATRIKPKSA-N
MW185.22 g/mol
LogP0.88
Rot. Bonds2

About (E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid

(E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid (PubChem CID 115177095) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid
PubChem CID115177095
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid
SMILESCN(C(=O)/C=C/C(=O)O)C(C)(C)C
InChIInChI=1S/C9H15NO3/c1-9(2,3)10(4)7(11)5-6-8(12)13/h5-6H,1-4H3,(H,12,13)/b6-5+
InChIKeyQXNCJJCCKMYUAB-AATRIKPKSA-N
XLogP0.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(ditert-butylamino)-4-oxobut-2-enoic acid
CID 151587321
4-[formyl(methyl)amino]-4-oxobut-2-enoic acid
CID 91384066
4-[tert-butyl(3,3-dimethylbutyl)amino]-4-oxobut-2-enoic acid
CID 123351536
(Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane
CID 162307611
2-[tert-butyl(methyl)amino]-2-oxoacetic acid
CID 58147597
(Z)-4-[di(propan-2-yl)amino]-4-oxobut-2-enoic acid
CID 139663105
(E)-4-[(2-amino-2-oxoethyl)-methylamino]-4-oxobut-2-enoic acid
CID 43529147
(Z)-but-2-enedioic acid;hydrate
CID 86620054
CID 76552400
CID 76552400
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;nickel
CID 24883656

Frequently Asked Questions

What is the IUPAC name of (E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid (CID 115177095) is (E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid is CN(C(=O)/C=C/C(=O)O)C(C)(C)C.
What is the InChIKey of (E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is QXNCJJCCKMYUAB-AATRIKPKSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(2,3)10(4)7(11)5-6-8(12)13/h5-6H,1-4H3,(H,12,13)/b6-5+.
What are the key properties of (E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 115177095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).