tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate

C15H21N3O3 — CID 89028394

IUPACtert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)c2cccc(N)c2)C1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)18-8-12(9-18)17-13(19)10-5-4-6-11(16)7-10/h4-7,12H,8-9,16H2,1-3H3,(H,17,19)
InChIKeyPEPTYFVTLGSYOO-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.62
Rot. Bonds2

About tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate

tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate (PubChem CID 89028394) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate
PubChem CID89028394
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)c2cccc(N)c2)C1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)18-8-12(9-18)17-13(19)10-5-4-6-11(16)7-10/h4-7,12H,8-9,16H2,1-3H3,(H,17,19)
InChIKeyPEPTYFVTLGSYOO-UHFFFAOYSA-N
XLogP1.62
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
3-amino-N-(1-tert-butylpiperidin-4-yl)benzamide
CID 60944646
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
tert-butyl 3-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465807
3-amino-N-(3,5-dimethylcyclohexyl)benzamide
CID 64733610
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 171933166
tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 97071931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate (CID 89028394) is tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)c2cccc(N)c2)C1.
What is the InChIKey of tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate?
The InChIKey is PEPTYFVTLGSYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)18-8-12(9-18)17-13(19)10-5-4-6-11(16)7-10/h4-7,12H,8-9,16H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 89028394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).