methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate

C17H22BrNO2 — CID 102767828

IUPACmethyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate
SMILESCOC(=O)c1ccc(CN2CCCC3CCCC32)c(Br)c1
InChIInChI=1S/C17H22BrNO2/c1-21-17(20)13-7-8-14(15(18)10-13)11-19-9-3-5-12-4-2-6-16(12)19/h7-8,10,12,16H,2-6,9,11H2,1H3
InChIKeyYWUSPSMFWDOPGF-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.00
Rot. Bonds3

About methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate

methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate (PubChem CID 102767828) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate.

Molecular Properties

Compound Namemethyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate
PubChem CID102767828
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Namemethyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate
SMILESCOC(=O)c1ccc(CN2CCCC3CCCC32)c(Br)c1
InChIInChI=1S/C17H22BrNO2/c1-21-17(20)13-7-8-14(15(18)10-13)11-19-9-3-5-12-4-2-6-16(12)19/h7-8,10,12,16H,2-6,9,11H2,1H3
InChIKeyYWUSPSMFWDOPGF-UHFFFAOYSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate with MolForge

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Related Compounds

methyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate
CID 102767290
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971
methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
CID 102766941
methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102765978
methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate
CID 102767939
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604
1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 63462733
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline
CID 102725473
methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate
CID 102767577
methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate
CID 102767879
methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 102768100
methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102766202

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate?
The IUPAC name of methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate (CID 102767828) is methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate.
What is the SMILES notation for methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate?
The canonical SMILES for methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate is COC(=O)c1ccc(CN2CCCC3CCCC32)c(Br)c1.
What is the InChIKey of methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate?
The InChIKey is YWUSPSMFWDOPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-21-17(20)13-7-8-14(15(18)10-13)11-19-9-3-5-12-4-2-6-16(12)19/h7-8,10,12,16H,2-6,9,11H2,1H3.
What are the key properties of methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate?
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate has a molecular weight of 352.27 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate is sourced from PubChem (CID 102767828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).