tert-butyl 4-formamidobenzoate

C12H15NO3 — CID 22291289

IUPACtert-butyl 4-formamidobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC=O)cc1
InChIInChI=1S/C12H15NO3/c1-12(2,3)16-11(15)9-4-6-10(7-5-9)13-8-14/h4-8H,1-3H3,(H,13,14)
InChIKeyDZBLVKGXRPGFAL-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.21
Rot. Bonds3

About tert-butyl 4-formamidobenzoate

tert-butyl 4-formamidobenzoate (PubChem CID 22291289) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is tert-butyl 4-formamidobenzoate.

Molecular Properties

Compound Nametert-butyl 4-formamidobenzoate
PubChem CID22291289
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nametert-butyl 4-formamidobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC=O)cc1
InChIInChI=1S/C12H15NO3/c1-12(2,3)16-11(15)9-4-6-10(7-5-9)13-8-14/h4-8H,1-3H3,(H,13,14)
InChIKeyDZBLVKGXRPGFAL-UHFFFAOYSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-formamidobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545502
tert-butyl 4-(hydroxyamino)benzoate
CID 45089836
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-[(3,3-dimethyl-1-oxobutan-2-yl)amino]benzoate
CID 143675549
tert-butyl 4-fluoro-3-formamidobenzoate
CID 168652276
tert-butyl 2-fluoro-5-formamidobenzoate
CID 168651707
tert-butyl N-[4-[(4-formamidobenzoyl)amino]butyl]carbamate
CID 166946744
4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
CID 155124786
tert-butyl 4-(hydroxycarbamoyl)benzoate
CID 164566523
tert-butyl 4-(benzylamino)benzoate
CID 67130530
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formamidobenzoate?
The IUPAC name of tert-butyl 4-formamidobenzoate (CID 22291289) is tert-butyl 4-formamidobenzoate.
What is the SMILES notation for tert-butyl 4-formamidobenzoate?
The canonical SMILES for tert-butyl 4-formamidobenzoate is CC(C)(C)OC(=O)c1ccc(NC=O)cc1.
What is the InChIKey of tert-butyl 4-formamidobenzoate?
The InChIKey is DZBLVKGXRPGFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2,3)16-11(15)9-4-6-10(7-5-9)13-8-14/h4-8H,1-3H3,(H,13,14).
What are the key properties of tert-butyl 4-formamidobenzoate?
tert-butyl 4-formamidobenzoate has a molecular weight of 221.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-formamidobenzoate is sourced from PubChem (CID 22291289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).