tert-butyl 3-[3-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)methyl]-2H-pyrrol-5-yl]azetidine-1-carboxylate

C19H24BrN3O3 — CID 58043803

IUPACtert-butyl 3-[3-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)methyl]-2H-pyrrol-5-yl]azetidine-1-carboxylate
SMILESCn1cc(Br)cc(CC2=CC(C3CN(C(=O)OC(C)(C)C)C3)=NC2)c1=O
InChIInChI=1S/C19H24BrN3O3/c1-19(2,3)26-18(25)23-9-14(10-23)16-6-12(8-21-16)5-13-7-15(20)11-22(4)17(13)24/h6-7,11,14H,5,8-10H2,1-4H3
InChIKeyFQCFGHCRNKAKJC-UHFFFAOYSA-N
MW422.32 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl 3-[3-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)methyl]-2H-pyrrol-5-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)methyl]-2H-pyrrol-5-yl]azetidine-1-carboxylate (PubChem CID 58043803) has the molecular formula C19H24BrN3O3 and a molecular weight of 422.32 g/mol. Its IUPAC name is tert-butyl 3-[3-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)methyl]-2H-pyrrol-5-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)methyl]-2H-pyrrol-5-yl]azetidine-1-carboxylate
PubChem CID58043803
Molecular FormulaC19H24BrN3O3
Molecular Weight422.32 g/mol
Exact Mass421.10
IUPAC Nametert-butyl 3-[3-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)methyl]-2H-pyrrol-5-yl]azetidine-1-carboxylate
SMILESCn1cc(Br)cc(CC2=CC(C3CN(C(=O)OC(C)(C)C)C3)=NC2)c1=O
InChIInChI=1S/C19H24BrN3O3/c1-19(2,3)26-18(25)23-9-14(10-23)16-6-12(8-21-16)5-13-7-15(20)11-22(4)17(13)24/h6-7,11,14H,5,8-10H2,1-4H3
InChIKeyFQCFGHCRNKAKJC-UHFFFAOYSA-N
XLogP2.94
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[3-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)methyl]-2H-pyrrol-5-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(3-amino-5-bromophenoxy)methyl]azetidine-1-carboxylate
CID 166594011
tert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate
CID 166007545
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate
CID 170951246
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 97178628
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)methyl]-2H-pyrrol-5-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)methyl]-2H-pyrrol-5-yl]azetidine-1-carboxylate (CID 58043803) is tert-butyl 3-[3-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)methyl]-2H-pyrrol-5-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)methyl]-2H-pyrrol-5-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)methyl]-2H-pyrrol-5-yl]azetidine-1-carboxylate is Cn1cc(Br)cc(CC2=CC(C3CN(C(=O)OC(C)(C)C)C3)=NC2)c1=O.
What is the InChIKey of tert-butyl 3-[3-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)methyl]-2H-pyrrol-5-yl]azetidine-1-carboxylate?
The InChIKey is FQCFGHCRNKAKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O3/c1-19(2,3)26-18(25)23-9-14(10-23)16-6-12(8-21-16)5-13-7-15(20)11-22(4)17(13)24/h6-7,11,14H,5,8-10H2,1-4H3.
What are the key properties of tert-butyl 3-[3-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)methyl]-2H-pyrrol-5-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)methyl]-2H-pyrrol-5-yl]azetidine-1-carboxylate has a molecular weight of 422.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)methyl]-2H-pyrrol-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 58043803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).