[(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol

C12H16ClNO — CID 129493656

IUPAC[(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol
SMILESCc1ccc([C@@H]2CNC[C@@H]2CO)c(Cl)c1
InChIInChI=1S/C12H16ClNO/c1-8-2-3-10(12(13)4-8)11-6-14-5-9(11)7-15/h2-4,9,11,14-15H,5-7H2,1H3/t9-,11-/m1/s1
InChIKeyPVACWABOXZEMMN-MWLCHTKSSA-N
MW225.72 g/mol
LogP1.94
Rot. Bonds2

About [(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol

[(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol (PubChem CID 129493656) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is [(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol
PubChem CID129493656
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name[(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol
SMILESCc1ccc([C@@H]2CNC[C@@H]2CO)c(Cl)c1
InChIInChI=1S/C12H16ClNO/c1-8-2-3-10(12(13)4-8)11-6-14-5-9(11)7-15/h2-4,9,11,14-15H,5-7H2,1H3/t9-,11-/m1/s1
InChIKeyPVACWABOXZEMMN-MWLCHTKSSA-N
XLogP1.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol (CID 129493656) is [(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol is Cc1ccc([C@@H]2CNC[C@@H]2CO)c(Cl)c1.
What is the InChIKey of [(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol?
The InChIKey is PVACWABOXZEMMN-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-8-2-3-10(12(13)4-8)11-6-14-5-9(11)7-15/h2-4,9,11,14-15H,5-7H2,1H3/t9-,11-/m1/s1.
What are the key properties of [(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol?
[(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol has a molecular weight of 225.72 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 129493656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).