benzyl (2S)-2-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate

C19H19BrFNO2 — CID 58938109

IUPACbenzyl (2S)-2-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC[C@H]1c1ccc(Br)c(F)c1
InChIInChI=1S/C19H19BrFNO2/c20-16-10-9-15(12-17(16)21)18-8-4-5-11-22(18)19(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12,18H,4-5,8,11,13H2/t18-/m0/s1
InChIKeyXDIMRVYTDCQXEF-SFHVURJKSA-N
MW392.27 g/mol
LogP5.45
Rot. Bonds3

About benzyl (2S)-2-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate

benzyl (2S)-2-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate (PubChem CID 58938109) has the molecular formula C19H19BrFNO2 and a molecular weight of 392.27 g/mol. Its IUPAC name is benzyl (2S)-2-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate
PubChem CID58938109
Molecular FormulaC19H19BrFNO2
Molecular Weight392.27 g/mol
Exact Mass391.06
IUPAC Namebenzyl (2S)-2-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC[C@H]1c1ccc(Br)c(F)c1
InChIInChI=1S/C19H19BrFNO2/c20-16-10-9-15(12-17(16)21)18-8-4-5-11-22(18)19(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12,18H,4-5,8,11,13H2/t18-/m0/s1
InChIKeyXDIMRVYTDCQXEF-SFHVURJKSA-N
XLogP5.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.27
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate (CID 58938109) is benzyl (2S)-2-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC[C@H]1c1ccc(Br)c(F)c1.
What is the InChIKey of benzyl (2S)-2-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is XDIMRVYTDCQXEF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19BrFNO2/c20-16-10-9-15(12-17(16)21)18-8-4-5-11-22(18)19(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12,18H,4-5,8,11,13H2/t18-/m0/s1.
What are the key properties of benzyl (2S)-2-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate?
benzyl (2S)-2-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 392.27 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 58938109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).