tert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate

C14H20BrN3O2 — CID 155098018

IUPACtert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate
SMILESCC1(Nc2cncc(Br)c2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H20BrN3O2/c1-13(2,3)20-12(19)18-8-14(4,9-18)17-11-5-10(15)6-16-7-11/h5-7,17H,8-9H2,1-4H3
InChIKeyXIWBSNHEEBVIIV-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate

tert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate (PubChem CID 155098018) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is tert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate
PubChem CID155098018
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Nametert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate
SMILESCC1(Nc2cncc(Br)c2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H20BrN3O2/c1-13(2,3)20-12(19)18-8-14(4,9-18)17-11-5-10(15)6-16-7-11/h5-7,17H,8-9H2,1-4H3
InChIKeyXIWBSNHEEBVIIV-UHFFFAOYSA-N
XLogP3.27
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate
CID 67958593
tert-butyl (2R)-2-[2-[(5-bromo-3-pyridinyl)amino]ethyl]azetidine-1-carboxylate
CID 70231955
tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 155715861
tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate
CID 169488557
5-bromopyrimidine;tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 162047212
tert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate
CID 163216476
tert-butyl 3-hydroxy-3-(5-methyl-3-pyridinyl)azetidine-1-carboxylate
CID 115373753
tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 70980192
tert-butyl 2-[2-[(5-bromo-3-pyridinyl)amino]propyl]azepane-1-carboxylate
CID 114222267
tert-butyl 4-(5-bromo-4-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678188
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate
CID 58198070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate (CID 155098018) is tert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate is CC1(Nc2cncc(Br)c2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate?
The InChIKey is XIWBSNHEEBVIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-13(2,3)20-12(19)18-8-14(4,9-18)17-11-5-10(15)6-16-7-11/h5-7,17H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate has a molecular weight of 342.24 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-bromo-3-pyridinyl)amino]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 155098018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).