[(3S,4S)-4-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol

C17H24BrFN2O — CID 91910128

IUPAC[(3S,4S)-4-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CNC[C@H]1C1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C17H24BrFN2O/c18-16-7-12(1-2-17(16)19)10-21-5-3-13(4-6-21)15-9-20-8-14(15)11-22/h1-2,7,13-15,20,22H,3-6,8-11H2/t14-,15-/m0/s1
InChIKeyMCELQOWYKZWZSP-GJZGRUSLSA-N
MW371.29 g/mol
LogP2.63
Rot. Bonds4

About [(3S,4S)-4-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol

[(3S,4S)-4-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol (PubChem CID 91910128) has the molecular formula C17H24BrFN2O and a molecular weight of 371.29 g/mol. Its IUPAC name is [(3S,4S)-4-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-4-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol
PubChem CID91910128
Molecular FormulaC17H24BrFN2O
Molecular Weight371.29 g/mol
Exact Mass370.11
IUPAC Name[(3S,4S)-4-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CNC[C@H]1C1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C17H24BrFN2O/c18-16-7-12(1-2-17(16)19)10-21-5-3-13(4-6-21)15-9-20-8-14(15)11-22/h1-2,7,13-15,20,22H,3-6,8-11H2/t14-,15-/m0/s1
InChIKeyMCELQOWYKZWZSP-GJZGRUSLSA-N
XLogP2.63
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-4-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol (CID 91910128) is [(3S,4S)-4-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-4-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-4-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol is OC[C@@H]1CNC[C@H]1C1CCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of [(3S,4S)-4-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol?
The InChIKey is MCELQOWYKZWZSP-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24BrFN2O/c18-16-7-12(1-2-17(16)19)10-21-5-3-13(4-6-21)15-9-20-8-14(15)11-22/h1-2,7,13-15,20,22H,3-6,8-11H2/t14-,15-/m0/s1.
What are the key properties of [(3S,4S)-4-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol?
[(3S,4S)-4-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol has a molecular weight of 371.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 91910128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).