methyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate

C12H16BrNO3 — CID 134159328

IUPACmethyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate
SMILESCOC(=O)c1cc(Br)oc1CN1CCCCC1
InChIInChI=1S/C12H16BrNO3/c1-16-12(15)9-7-11(13)17-10(9)8-14-5-3-2-4-6-14/h7H,2-6,8H2,1H3
InChIKeyFCMBKFMCFAMOQR-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.81
Rot. Bonds3

About methyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate

methyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate (PubChem CID 134159328) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is methyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate
PubChem CID134159328
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Namemethyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate
SMILESCOC(=O)c1cc(Br)oc1CN1CCCCC1
InChIInChI=1S/C12H16BrNO3/c1-16-12(15)9-7-11(13)17-10(9)8-14-5-3-2-4-6-14/h7H,2-6,8H2,1H3
InChIKeyFCMBKFMCFAMOQR-UHFFFAOYSA-N
XLogP2.81
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate
CID 51075342
methyl 5-bromo-2-propylfuran-3-carboxylate
CID 156693350
methyl 1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-4-carboxylate
CID 132585947
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate
CID 146208889
methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 60752171
5-tert-butyl-2-(piperidin-1-ylmethyl)furan-3-carboxylic acid chloride
CID 53314161
methyl 1-(cyclopropylmethyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxylate
CID 170948747
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 5-bromo-2-(1-bromopropyl)furan-3-carboxylate
CID 156693360
5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid
CID 43477377
methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate
CID 78845691

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate (CID 134159328) is methyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate is COC(=O)c1cc(Br)oc1CN1CCCCC1.
What is the InChIKey of methyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate?
The InChIKey is FCMBKFMCFAMOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-16-12(15)9-7-11(13)17-10(9)8-14-5-3-2-4-6-14/h7H,2-6,8H2,1H3.
What are the key properties of methyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate?
methyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate has a molecular weight of 302.17 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate is sourced from PubChem (CID 134159328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).