2-[(2R,3S)-3-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-2-yl]phenol

C17H17BrClNO — CID 68506394

IUPAC2-[(2R,3S)-3-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-2-yl]phenol
SMILESCN1CC[C@@H](c2cc(Cl)ccc2Br)[C@@H]1c1ccccc1O
InChIInChI=1S/C17H17BrClNO/c1-20-9-8-12(14-10-11(19)6-7-15(14)18)17(20)13-4-2-3-5-16(13)21/h2-7,10,12,17,21H,8-9H2,1H3/t12-,17+/m0/s1
InChIKeyYVXOUVFHIWZZNI-YVEFUNNKSA-N
MW366.69 g/mol
LogP4.97
Rot. Bonds2

About 2-[(2R,3S)-3-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-2-yl]phenol

2-[(2R,3S)-3-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-2-yl]phenol (PubChem CID 68506394) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is 2-[(2R,3S)-3-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-2-yl]phenol.

Molecular Properties

Compound Name2-[(2R,3S)-3-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-2-yl]phenol
PubChem CID68506394
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC Name2-[(2R,3S)-3-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-2-yl]phenol
SMILESCN1CC[C@@H](c2cc(Cl)ccc2Br)[C@@H]1c1ccccc1O
InChIInChI=1S/C17H17BrClNO/c1-20-9-8-12(14-10-11(19)6-7-15(14)18)17(20)13-4-2-3-5-16(13)21/h2-7,10,12,17,21H,8-9H2,1H3/t12-,17+/m0/s1
InChIKeyYVXOUVFHIWZZNI-YVEFUNNKSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-2-yl]phenol?
The IUPAC name of 2-[(2R,3S)-3-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-2-yl]phenol (CID 68506394) is 2-[(2R,3S)-3-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-2-yl]phenol.
What is the SMILES notation for 2-[(2R,3S)-3-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-2-yl]phenol?
The canonical SMILES for 2-[(2R,3S)-3-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-2-yl]phenol is CN1CC[C@@H](c2cc(Cl)ccc2Br)[C@@H]1c1ccccc1O.
What is the InChIKey of 2-[(2R,3S)-3-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-2-yl]phenol?
The InChIKey is YVXOUVFHIWZZNI-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H17BrClNO/c1-20-9-8-12(14-10-11(19)6-7-15(14)18)17(20)13-4-2-3-5-16(13)21/h2-7,10,12,17,21H,8-9H2,1H3/t12-,17+/m0/s1.
What are the key properties of 2-[(2R,3S)-3-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-2-yl]phenol?
2-[(2R,3S)-3-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-2-yl]phenol 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-[(2R,3S)-3-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-2-yl]phenol is sourced from PubChem (CID 68506394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).