tert-butyl 4-(2-carbamimidoyl-3-methoxy-3-oxoprop-1-enyl)benzoate

C16H20N2O4 — CID 54080263

IUPACtert-butyl 4-(2-carbamimidoyl-3-methoxy-3-oxoprop-1-enyl)benzoate
SMILES[H]/N=C(\N)C(=Cc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C16H20N2O4/c1-16(2,3)22-14(19)11-7-5-10(6-8-11)9-12(13(17)18)15(20)21-4/h5-9H,1-4H3,(H3,17,18)
InChIKeyMMPLAAFHFIWDNT-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl 4-(2-carbamimidoyl-3-methoxy-3-oxoprop-1-enyl)benzoate

tert-butyl 4-(2-carbamimidoyl-3-methoxy-3-oxoprop-1-enyl)benzoate (PubChem CID 54080263) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is tert-butyl 4-(2-carbamimidoyl-3-methoxy-3-oxoprop-1-enyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-carbamimidoyl-3-methoxy-3-oxoprop-1-enyl)benzoate
PubChem CID54080263
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nametert-butyl 4-(2-carbamimidoyl-3-methoxy-3-oxoprop-1-enyl)benzoate
SMILES[H]/N=C(\N)C(=Cc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C16H20N2O4/c1-16(2,3)22-14(19)11-7-5-10(6-8-11)9-12(13(17)18)15(20)21-4/h5-9H,1-4H3,(H3,17,18)
InChIKeyMMPLAAFHFIWDNT-UHFFFAOYSA-N
XLogP2.13
TPSA102.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
(E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 135071061
methyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 174581522
ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate
CID 89047288
tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate
CID 18647963
methyl 2-benzylidene-3-iminobutanoate
CID 74519156
tert-butyl 4-(3-hydroxyprop-1-enyl)benzoate
CID 169454130
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
tert-butyl 4-(3-bromoprop-1-enyl)benzoate
CID 169476341
tert-butyl 4-(2-cyanoethenyl)benzoate
CID 169484255
tert-butyl 4-(hydroxyamino)benzoate
CID 45089836
tert-butyl 4-(hydroxycarbamoyl)benzoate
CID 164566523

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-carbamimidoyl-3-methoxy-3-oxoprop-1-enyl)benzoate?
The IUPAC name of tert-butyl 4-(2-carbamimidoyl-3-methoxy-3-oxoprop-1-enyl)benzoate (CID 54080263) is tert-butyl 4-(2-carbamimidoyl-3-methoxy-3-oxoprop-1-enyl)benzoate.
What is the SMILES notation for tert-butyl 4-(2-carbamimidoyl-3-methoxy-3-oxoprop-1-enyl)benzoate?
The canonical SMILES for tert-butyl 4-(2-carbamimidoyl-3-methoxy-3-oxoprop-1-enyl)benzoate is [H]/N=C(\N)C(=Cc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)OC.
What is the InChIKey of tert-butyl 4-(2-carbamimidoyl-3-methoxy-3-oxoprop-1-enyl)benzoate?
The InChIKey is MMPLAAFHFIWDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(2,3)22-14(19)11-7-5-10(6-8-11)9-12(13(17)18)15(20)21-4/h5-9H,1-4H3,(H3,17,18).
What are the key properties of tert-butyl 4-(2-carbamimidoyl-3-methoxy-3-oxoprop-1-enyl)benzoate?
tert-butyl 4-(2-carbamimidoyl-3-methoxy-3-oxoprop-1-enyl)benzoate has a molecular weight of 304.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-carbamimidoyl-3-methoxy-3-oxoprop-1-enyl)benzoate is sourced from PubChem (CID 54080263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).