methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate

C14H17BrFNO2 — CID 79673422

IUPACmethyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C14H17BrFNO2/c1-19-14(18)11-3-2-4-17(9-11)8-10-5-12(15)7-13(16)6-10/h5-7,11H,2-4,8-9H2,1H3
InChIKeyLEOPAGYIAXBMLB-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.97
Rot. Bonds3

About methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate

methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 79673422) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID79673422
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Namemethyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C14H17BrFNO2/c1-19-14(18)11-3-2-4-17(9-11)8-10-5-12(15)7-13(16)6-10/h5-7,11H,2-4,8-9H2,1H3
InChIKeyLEOPAGYIAXBMLB-UHFFFAOYSA-N
XLogP2.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673936
methyl 1-[(5-fluoro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104956290
2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid
CID 79702644
methyl 1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 113345079
methyl 1-[[4-(aminomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 115533762
methyl (3S)-1-(1,2-oxazol-5-ylmethyl)piperidine-3-carboxylate
CID 79046872
methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)piperidine-3-carboxylate
CID 78966837
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681
methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 102609431
methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
CID 115384916
methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 113224754

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate (CID 79673422) is methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate is COC(=O)C1CCCN(Cc2cc(F)cc(Br)c2)C1.
What is the InChIKey of methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is LEOPAGYIAXBMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-19-14(18)11-3-2-4-17(9-11)8-10-5-12(15)7-13(16)6-10/h5-7,11H,2-4,8-9H2,1H3.
What are the key properties of methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate?
methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 330.20 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 79673422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).