2-[(2S,3R)-2-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol

C17H17BrClNO — CID 24880942

IUPAC2-[(2S,3R)-2-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol
SMILESCN1CC[C@H](c2cc(Cl)ccc2O)[C@H]1c1ccccc1Br
InChIInChI=1S/C17H17BrClNO/c1-20-9-8-12(14-10-11(19)6-7-16(14)21)17(20)13-4-2-3-5-15(13)18/h2-7,10,12,17,21H,8-9H2,1H3/t12-,17+/m1/s1
InChIKeyLWNIHPRPJRFCQQ-PXAZEXFGSA-N
MW366.69 g/mol
LogP4.97
Rot. Bonds2

About 2-[(2S,3R)-2-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol

2-[(2S,3R)-2-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol (PubChem CID 24880942) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is 2-[(2S,3R)-2-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(2S,3R)-2-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol
PubChem CID24880942
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC Name2-[(2S,3R)-2-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol
SMILESCN1CC[C@H](c2cc(Cl)ccc2O)[C@H]1c1ccccc1Br
InChIInChI=1S/C17H17BrClNO/c1-20-9-8-12(14-10-11(19)6-7-16(14)21)17(20)13-4-2-3-5-15(13)18/h2-7,10,12,17,21H,8-9H2,1H3/t12-,17+/m1/s1
InChIKeyLWNIHPRPJRFCQQ-PXAZEXFGSA-N
XLogP4.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.69
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol?
The IUPAC name of 2-[(2S,3R)-2-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol (CID 24880942) is 2-[(2S,3R)-2-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol.
What is the SMILES notation for 2-[(2S,3R)-2-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol?
The canonical SMILES for 2-[(2S,3R)-2-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol is CN1CC[C@H](c2cc(Cl)ccc2O)[C@H]1c1ccccc1Br.
What is the InChIKey of 2-[(2S,3R)-2-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol?
The InChIKey is LWNIHPRPJRFCQQ-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H17BrClNO/c1-20-9-8-12(14-10-11(19)6-7-16(14)21)17(20)13-4-2-3-5-15(13)18/h2-7,10,12,17,21H,8-9H2,1H3/t12-,17+/m1/s1.
What are the key properties of 2-[(2S,3R)-2-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol?
2-[(2S,3R)-2-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol has a molecular weight of 366.69 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenol is sourced from PubChem (CID 24880942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).