tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C16H22BrN3O2 — CID 172906366

IUPACtert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2Cc1ccc(Br)cn1
InChIInChI=1S/C16H22BrN3O2/c1-16(2,3)22-15(21)20-10-13-6-14(20)9-19(13)8-12-5-4-11(17)7-18-12/h4-5,7,13-14H,6,8-10H2,1-3H3
InChIKeyADIOMTAERSPIOY-UHFFFAOYSA-N
MW368.28 g/mol
LogP3.04
Rot. Bonds2

About tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 172906366) has the molecular formula C16H22BrN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID172906366
Molecular FormulaC16H22BrN3O2
Molecular Weight368.28 g/mol
Exact Mass367.09
IUPAC Nametert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2Cc1ccc(Br)cn1
InChIInChI=1S/C16H22BrN3O2/c1-16(2,3)22-15(21)20-10-13-6-14(20)9-19(13)8-12-5-4-11(17)7-18-12/h4-5,7,13-14H,6,8-10H2,1-3H3
InChIKeyADIOMTAERSPIOY-UHFFFAOYSA-N
XLogP3.04
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-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 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl (1S,4S)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177249789
2-[(5-bromo-2-pyridinyl)methyl]-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 172900345
tert-butyl (1S,4R)-5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155222967
tert-butyl (1S,4S)-5-[(5-amino-1-benzofuran-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66892831
tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164861803
2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 172902247
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 118387877
tert-butyl (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67206277
tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 44538484

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 172906366) is tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2Cc1ccc(Br)cn1.
What is the InChIKey of tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ADIOMTAERSPIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O2/c1-16(2,3)22-15(21)20-10-13-6-14(20)9-19(13)8-12-5-4-11(17)7-18-12/h4-5,7,13-14H,6,8-10H2,1-3H3.
What are the key properties of tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 368.28 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 172906366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).