2-[(3R,4R)-4-(2,5-dichlorophenyl)-1-methylpyrrolidin-3-yl]phenol

C17H17Cl2NO — CID 56948024

IUPAC2-[(3R,4R)-4-(2,5-dichlorophenyl)-1-methylpyrrolidin-3-yl]phenol
SMILESCN1C[C@@H](c2ccccc2O)[C@H](c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C17H17Cl2NO/c1-20-9-14(12-4-2-3-5-17(12)21)15(10-20)13-8-11(18)6-7-16(13)19/h2-8,14-15,21H,9-10H2,1H3/t14-,15-/m0/s1
InChIKeyUKIBIRGICXWWEK-GJZGRUSLSA-N
MW322.24 g/mol
LogP4.51
Rot. Bonds2

About 2-[(3R,4R)-4-(2,5-dichlorophenyl)-1-methylpyrrolidin-3-yl]phenol

2-[(3R,4R)-4-(2,5-dichlorophenyl)-1-methylpyrrolidin-3-yl]phenol (PubChem CID 56948024) has the molecular formula C17H17Cl2NO and a molecular weight of 322.24 g/mol. Its IUPAC name is 2-[(3R,4R)-4-(2,5-dichlorophenyl)-1-methylpyrrolidin-3-yl]phenol.

Molecular Properties

Compound Name2-[(3R,4R)-4-(2,5-dichlorophenyl)-1-methylpyrrolidin-3-yl]phenol
PubChem CID56948024
Molecular FormulaC17H17Cl2NO
Molecular Weight322.24 g/mol
Exact Mass321.07
IUPAC Name2-[(3R,4R)-4-(2,5-dichlorophenyl)-1-methylpyrrolidin-3-yl]phenol
SMILESCN1C[C@@H](c2ccccc2O)[C@H](c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C17H17Cl2NO/c1-20-9-14(12-4-2-3-5-17(12)21)15(10-20)13-8-11(18)6-7-16(13)19/h2-8,14-15,21H,9-10H2,1H3/t14-,15-/m0/s1
InChIKeyUKIBIRGICXWWEK-GJZGRUSLSA-N
XLogP4.51
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-(2,5-dichlorophenyl)-1-methylpyrrolidin-3-yl]phenol?
The IUPAC name of 2-[(3R,4R)-4-(2,5-dichlorophenyl)-1-methylpyrrolidin-3-yl]phenol (CID 56948024) is 2-[(3R,4R)-4-(2,5-dichlorophenyl)-1-methylpyrrolidin-3-yl]phenol.
What is the SMILES notation for 2-[(3R,4R)-4-(2,5-dichlorophenyl)-1-methylpyrrolidin-3-yl]phenol?
The canonical SMILES for 2-[(3R,4R)-4-(2,5-dichlorophenyl)-1-methylpyrrolidin-3-yl]phenol is CN1C[C@@H](c2ccccc2O)[C@H](c2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 2-[(3R,4R)-4-(2,5-dichlorophenyl)-1-methylpyrrolidin-3-yl]phenol?
The InChIKey is UKIBIRGICXWWEK-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H17Cl2NO/c1-20-9-14(12-4-2-3-5-17(12)21)15(10-20)13-8-11(18)6-7-16(13)19/h2-8,14-15,21H,9-10H2,1H3/t14-,15-/m0/s1.
What are the key properties of 2-[(3R,4R)-4-(2,5-dichlorophenyl)-1-methylpyrrolidin-3-yl]phenol?
2-[(3R,4R)-4-(2,5-dichlorophenyl)-1-methylpyrrolidin-3-yl]phenol has a molecular weight of 322.24 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-(2,5-dichlorophenyl)-1-methylpyrrolidin-3-yl]phenol is sourced from PubChem (CID 56948024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).