methyl 3-tert-butyl-4-formamidobenzoate

C13H17NO3 — CID 168652003

IUPACmethyl 3-tert-butyl-4-formamidobenzoate
SMILESCOC(=O)c1ccc(NC=O)c(C(C)(C)C)c1
InChIInChI=1S/C13H17NO3/c1-13(2,3)10-7-9(12(16)17-4)5-6-11(10)14-8-15/h5-8H,1-4H3,(H,14,15)
InChIKeyXLZRKIQRGIHLLT-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.34
Rot. Bonds3

About methyl 3-tert-butyl-4-formamidobenzoate

methyl 3-tert-butyl-4-formamidobenzoate (PubChem CID 168652003) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 3-tert-butyl-4-formamidobenzoate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-4-formamidobenzoate
PubChem CID168652003
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 3-tert-butyl-4-formamidobenzoate
SMILESCOC(=O)c1ccc(NC=O)c(C(C)(C)C)c1
InChIInChI=1S/C13H17NO3/c1-13(2,3)10-7-9(12(16)17-4)5-6-11(10)14-8-15/h5-8H,1-4H3,(H,14,15)
InChIKeyXLZRKIQRGIHLLT-UHFFFAOYSA-N
XLogP2.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetyl-2-tert-butylphenyl)formamide
CID 168654495
methyl 4-formamido-3-hydroxybenzoate
CID 91622889
methyl 3,4-ditert-butylbenzoate
CID 14173309
methyl 4-bromo-3-formamidobenzoate
CID 122687075
methyl 3-tert-butyl-4-hydroperoxybenzoate
CID 143859954
methyl 4-formamido-3-(oxetan-3-yloxy)benzoate
CID 166513182
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576
methyl 4-tert-butyl-3-propan-2-ylbenzoate
CID 59300556
methyl 3-formamido-4-propoxybenzoate
CID 135191960
methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate
CID 59571490
tert-butyl 4-fluoro-3-formamidobenzoate
CID 168652276
methyl 4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoate
CID 108744837

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-4-formamidobenzoate?
The IUPAC name of methyl 3-tert-butyl-4-formamidobenzoate (CID 168652003) is methyl 3-tert-butyl-4-formamidobenzoate.
What is the SMILES notation for methyl 3-tert-butyl-4-formamidobenzoate?
The canonical SMILES for methyl 3-tert-butyl-4-formamidobenzoate is COC(=O)c1ccc(NC=O)c(C(C)(C)C)c1.
What is the InChIKey of methyl 3-tert-butyl-4-formamidobenzoate?
The InChIKey is XLZRKIQRGIHLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)10-7-9(12(16)17-4)5-6-11(10)14-8-15/h5-8H,1-4H3,(H,14,15).
What are the key properties of methyl 3-tert-butyl-4-formamidobenzoate?
methyl 3-tert-butyl-4-formamidobenzoate has a molecular weight of 235.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-4-formamidobenzoate is sourced from PubChem (CID 168652003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).