methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate

C15H19NO3 — CID 7987964

IUPACmethyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)16-13(17)10-7-11-5-8-12(9-6-11)14(18)19-4/h5-10H,1-4H3,(H,16,17)/b10-7+
InChIKeyBUVOJWYUVSSLJW-JXMROGBWSA-N
MW261.32 g/mol
LogP2.40
Rot. Bonds3

About methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate (PubChem CID 7987964) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
PubChem CID7987964
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)16-13(17)10-7-11-5-8-12(9-6-11)14(18)19-4/h5-10H,1-4H3,(H,16,17)/b10-7+
InChIKeyBUVOJWYUVSSLJW-JXMROGBWSA-N
XLogP2.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-tert-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 923522
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate
CID 140526727
N-tert-butyl-3-(4-propoxyphenyl)prop-2-enamide
CID 2791771
methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
CID 134965384
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-[(1E,4E)-5-[4-(2-hydroxyacetyl)phenyl]-3-oxopenta-1,4-dienyl]benzoate
CID 90455248
methyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate
CID 126070082

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate (CID 7987964) is methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)NC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate?
The InChIKey is BUVOJWYUVSSLJW-JXMROGBWSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)16-13(17)10-7-11-5-8-12(9-6-11)14(18)19-4/h5-10H,1-4H3,(H,16,17)/b10-7+.
What are the key properties of methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate has a molecular weight of 261.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 7987964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).