methyl (3R,4S)-4-(4-methylphenyl)pyrrolidine-3-carboxylate;hydrochloride

C13H18ClNO2 — CID 73425337

IUPACmethyl (3R,4S)-4-(4-methylphenyl)pyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1CNC[C@@H]1c1ccc(C)cc1.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-9-3-5-10(6-4-9)11-7-14-8-12(11)13(15)16-2;/h3-6,11-12,14H,7-8H2,1-2H3;1H/t11-,12+;/m1./s1
InChIKeyZKJYOUSEYSCJPW-LYCTWNKOSA-N
MW255.74 g/mol
LogP1.89
Rot. Bonds2

About methyl (3R,4S)-4-(4-methylphenyl)pyrrolidine-3-carboxylate;hydrochloride

methyl (3R,4S)-4-(4-methylphenyl)pyrrolidine-3-carboxylate;hydrochloride (PubChem CID 73425337) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is methyl (3R,4S)-4-(4-methylphenyl)pyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(4-methylphenyl)pyrrolidine-3-carboxylate;hydrochloride
PubChem CID73425337
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Namemethyl (3R,4S)-4-(4-methylphenyl)pyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1CNC[C@@H]1c1ccc(C)cc1.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-9-3-5-10(6-4-9)11-7-14-8-12(11)13(15)16-2;/h3-6,11-12,14H,7-8H2,1-2H3;1H/t11-,12+;/m1./s1
InChIKeyZKJYOUSEYSCJPW-LYCTWNKOSA-N
XLogP1.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(4-methylphenyl)pyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3R,4S)-4-(4-methylphenyl)pyrrolidine-3-carboxylate;hydrochloride (CID 73425337) is methyl (3R,4S)-4-(4-methylphenyl)pyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3R,4S)-4-(4-methylphenyl)pyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3R,4S)-4-(4-methylphenyl)pyrrolidine-3-carboxylate;hydrochloride is COC(=O)[C@H]1CNC[C@@H]1c1ccc(C)cc1.Cl.
What is the InChIKey of methyl (3R,4S)-4-(4-methylphenyl)pyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is ZKJYOUSEYSCJPW-LYCTWNKOSA-N. The full InChI is InChI=1S/C13H17NO2.ClH/c1-9-3-5-10(6-4-9)11-7-14-8-12(11)13(15)16-2;/h3-6,11-12,14H,7-8H2,1-2H3;1H/t11-,12+;/m1./s1.
What are the key properties of methyl (3R,4S)-4-(4-methylphenyl)pyrrolidine-3-carboxylate;hydrochloride?
methyl (3R,4S)-4-(4-methylphenyl)pyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 255.74 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(4-methylphenyl)pyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 73425337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).