ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate

C15H18BrF2NO2 — CID 106270387

IUPACethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C15H18BrF2NO2/c1-2-21-15(20)10-4-3-7-19(8-10)9-11-13(17)6-5-12(16)14(11)18/h5-6,10H,2-4,7-9H2,1H3/t10-/m0/s1
InChIKeyKPCIJQCJNVEBEF-JTQLQIEISA-N
MW362.21 g/mol
LogP3.50
Rot. Bonds4

About ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 106270387) has the molecular formula C15H18BrF2NO2 and a molecular weight of 362.21 g/mol. Its IUPAC name is ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID106270387
Molecular FormulaC15H18BrF2NO2
Molecular Weight362.21 g/mol
Exact Mass361.05
IUPAC Nameethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C15H18BrF2NO2/c1-2-21-15(20)10-4-3-7-19(8-10)9-11-13(17)6-5-12(16)14(11)18/h5-6,10H,2-4,7-9H2,1H3/t10-/m0/s1
InChIKeyKPCIJQCJNVEBEF-JTQLQIEISA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 106270380
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-ol
CID 106268702
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 106268339
ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 2838657
[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 106268333
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate (CID 106270387) is ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2c(F)ccc(Br)c2F)C1.
What is the InChIKey of ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is KPCIJQCJNVEBEF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18BrF2NO2/c1-2-21-15(20)10-4-3-7-19(8-10)9-11-13(17)6-5-12(16)14(11)18/h5-6,10H,2-4,7-9H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 362.21 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 106270387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).