5-bromo-2-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine

C16H17BrN2O — CID 66752109

IUPAC5-bromo-2-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine
SMILESBrc1ccc(OC(c2ccccc2)[C@H]2CCNC2)nc1
InChIInChI=1S/C16H17BrN2O/c17-14-6-7-15(19-11-14)20-16(13-8-9-18-10-13)12-4-2-1-3-5-12/h1-7,11,13,16,18H,8-10H2/t13-,16?/m0/s1
InChIKeyIRYQTLGCPKYACW-KNVGNIICSA-N
MW333.23 g/mol
LogP3.57
Rot. Bonds4

About 5-bromo-2-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine

5-bromo-2-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine (PubChem CID 66752109) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 5-bromo-2-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine.

Molecular Properties

Compound Name5-bromo-2-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine
PubChem CID66752109
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name5-bromo-2-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine
SMILESBrc1ccc(OC(c2ccccc2)[C@H]2CCNC2)nc1
InChIInChI=1S/C16H17BrN2O/c17-14-6-7-15(19-11-14)20-16(13-8-9-18-10-13)12-4-2-1-3-5-12/h1-7,11,13,16,18H,8-10H2/t13-,16?/m0/s1
InChIKeyIRYQTLGCPKYACW-KNVGNIICSA-N
XLogP3.57
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine?
The IUPAC name of 5-bromo-2-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine (CID 66752109) is 5-bromo-2-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine.
What is the SMILES notation for 5-bromo-2-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine?
The canonical SMILES for 5-bromo-2-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine is Brc1ccc(OC(c2ccccc2)[C@H]2CCNC2)nc1.
What is the InChIKey of 5-bromo-2-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine?
The InChIKey is IRYQTLGCPKYACW-KNVGNIICSA-N. The full InChI is InChI=1S/C16H17BrN2O/c17-14-6-7-15(19-11-14)20-16(13-8-9-18-10-13)12-4-2-1-3-5-12/h1-7,11,13,16,18H,8-10H2/t13-,16?/m0/s1.
What are the key properties of 5-bromo-2-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine?
5-bromo-2-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine has a molecular weight of 333.23 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine is sourced from PubChem (CID 66752109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).