tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate

C16H22N2O2 — CID 170645967

IUPACtert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N)c(NC23CC(C2)C3)c1
InChIInChI=1S/C16H22N2O2/c1-15(2,3)20-14(19)11-4-5-12(17)13(6-11)18-16-7-10(8-16)9-16/h4-6,10,18H,7-9,17H2,1-3H3
InChIKeyOWYHRSYZDREAPW-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate

tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate (PubChem CID 170645967) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate
PubChem CID170645967
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nametert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N)c(NC23CC(C2)C3)c1
InChIInChI=1S/C16H22N2O2/c1-15(2,3)20-14(19)11-4-5-12(17)13(6-11)18-16-7-10(8-16)9-16/h4-6,10,18H,7-9,17H2,1-3H3
InChIKeyOWYHRSYZDREAPW-UHFFFAOYSA-N
XLogP3.19
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate 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-amino-3-(2,2,2-trifluoroethylamino)benzoate
CID 176905565
methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate
CID 166087672
tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 155090490
tert-butyl 4-acetamido-3-aminobenzoate
CID 11032294
tert-butyl 6-amino-5-hydroxynaphthalene-2-carboxylate
CID 67091597
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
2-O-tert-butyl 7-O-methyl 9H-fluorene-2,7-dicarboxylate
CID 174490789
tert-butyl 3-amino-4-morpholin-4-ylbenzoate
CID 118548695
tert-butyl 4-fluoro-3-formamidobenzoate
CID 168652276
tert-butyl 3-amino-4-(2-hydroxyphenyl)benzoate
CID 70699579
ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate?
The IUPAC name of tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate (CID 170645967) is tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate.
What is the SMILES notation for tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate?
The canonical SMILES for tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate is CC(C)(C)OC(=O)c1ccc(N)c(NC23CC(C2)C3)c1.
What is the InChIKey of tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate?
The InChIKey is OWYHRSYZDREAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-15(2,3)20-14(19)11-4-5-12(17)13(6-11)18-16-7-10(8-16)9-16/h4-6,10,18H,7-9,17H2,1-3H3.
What are the key properties of tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate?
tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate has a molecular weight of 274.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate is sourced from PubChem (CID 170645967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).