4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate

C16H20NO3- — CID 6999226

IUPAC4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate
SMILESCc1ccc(CN(C(=O)C=CC(=O)[O-])C(C)(C)C)cc1
InChIInChI=1S/C16H21NO3/c1-12-5-7-13(8-6-12)11-17(16(2,3)4)14(18)9-10-15(19)20/h5-10H,11H2,1-4H3,(H,19,20)/p-1
InChIKeyRMMPSKPOPVXBHU-UHFFFAOYSA-M
MW274.34 g/mol
LogP1.43
Rot. Bonds4

About 4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate

4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate (PubChem CID 6999226) has the molecular formula C16H20NO3- and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate
PubChem CID6999226
Molecular FormulaC16H20NO3-
Molecular Weight274.34 g/mol
Exact Mass274.14
IUPAC Name4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate
SMILESCc1ccc(CN(C(=O)C=CC(=O)[O-])C(C)(C)C)cc1
InChIInChI=1S/C16H21NO3/c1-12-5-7-13(8-6-12)11-17(16(2,3)4)14(18)9-10-15(19)20/h5-10H,11H2,1-4H3,(H,19,20)/p-1
InChIKeyRMMPSKPOPVXBHU-UHFFFAOYSA-M
XLogP1.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 35214292
tert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid
CID 68917299
bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine
CID 20840318
3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid
CID 79889279
N-[(4-methylphenyl)methyl]-N-oxidohydroxylamine
CID 163902937
tert-butyl-[[4-[[tert-butyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid
CID 102522084
amino-[(4-methylphenyl)methyl]carbamic acid
CID 68916072
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 2450177
ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate
CID 140568387
3-amino-N,2,2,3-tetramethyl-N-[(4-methylphenyl)methyl]butanamide
CID 65264833
methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate
CID 142744297
tert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid
CID 87099044

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate?
The IUPAC name of 4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate (CID 6999226) is 4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for 4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for 4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate is Cc1ccc(CN(C(=O)C=CC(=O)[O-])C(C)(C)C)cc1.
What is the InChIKey of 4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate?
The InChIKey is RMMPSKPOPVXBHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21NO3/c1-12-5-7-13(8-6-12)11-17(16(2,3)4)14(18)9-10-15(19)20/h5-10H,11H2,1-4H3,(H,19,20)/p-1.
What are the key properties of 4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate?
4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate has a molecular weight of 274.34 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 6999226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).