tert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate

C15H21BrN4O3 — CID 163216476

IUPACtert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C(=O)NNc2cc(Br)ccn2)C1
InChIInChI=1S/C15H21BrN4O3/c1-14(2,3)23-13(22)20-8-15(4,9-20)12(21)19-18-11-7-10(16)5-6-17-11/h5-7H,8-9H2,1-4H3,(H,17,18)(H,19,21)
InChIKeyUWXXEYIQWFTKTG-UHFFFAOYSA-N
MW385.26 g/mol
LogP2.54
Rot. Bonds3

About tert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate

tert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate (PubChem CID 163216476) has the molecular formula C15H21BrN4O3 and a molecular weight of 385.26 g/mol. Its IUPAC name is tert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate
PubChem CID163216476
Molecular FormulaC15H21BrN4O3
Molecular Weight385.26 g/mol
Exact Mass384.08
IUPAC Nametert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C(=O)NNc2cc(Br)ccn2)C1
InChIInChI=1S/C15H21BrN4O3/c1-14(2,3)23-13(22)20-8-15(4,9-20)12(21)19-18-11-7-10(16)5-6-17-11/h5-7H,8-9H2,1-4H3,(H,17,18)(H,19,21)
InChIKeyUWXXEYIQWFTKTG-UHFFFAOYSA-N
XLogP2.54
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate 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 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate
CID 155098018
1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate
CID 58198070
tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate
CID 90219761
tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
CID 150909685
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170087679
tert-butyl 3-methyl-3-(naphthalene-2-carbonyl)azetidine-1-carboxylate
CID 168787887
tert-butyl 6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175704989
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-4-carboxylic acid
CID 118918262
4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 144888793
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
CID 134418918
tert-butyl 4-[(4-bromo-2-carbamoylphenyl)carbamoyl]-4-fluoropiperidine-1-carboxylate
CID 151994953

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate (CID 163216476) is tert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C(=O)NNc2cc(Br)ccn2)C1.
What is the InChIKey of tert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate?
The InChIKey is UWXXEYIQWFTKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O3/c1-14(2,3)23-13(22)20-8-15(4,9-20)12(21)19-18-11-7-10(16)5-6-17-11/h5-7H,8-9H2,1-4H3,(H,17,18)(H,19,21).
What are the key properties of tert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate has a molecular weight of 385.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 163216476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).