(2S,4R)-4-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C13H18ClNO2 — CID 2761991

IUPAC(2S,4R)-4-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCc1ccccc1C[C@H]1CN[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-9-4-2-3-5-11(9)6-10-7-12(13(15)16)14-8-10;/h2-5,10,12,14H,6-8H2,1H3,(H,15,16);1H/t10-,12+;/m1./s1
InChIKeySAHJHZDLFHMZMC-IYJPBCIQSA-N
MW255.75 g/mol
LogP2.02
Rot. Bonds3

About (2S,4R)-4-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S,4R)-4-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 2761991) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is (2S,4R)-4-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID2761991
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name(2S,4R)-4-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCc1ccccc1C[C@H]1CN[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-9-4-2-3-5-11(9)6-10-7-12(13(15)16)14-8-10;/h2-5,10,12,14H,6-8H2,1H3,(H,15,16);1H/t10-,12+;/m1./s1
InChIKeySAHJHZDLFHMZMC-IYJPBCIQSA-N
XLogP2.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,4R)-4-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 2761991) is (2S,4R)-4-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,4R)-4-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,4R)-4-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cc1ccccc1C[C@H]1CN[C@H](C(=O)O)C1.Cl.
What is the InChIKey of (2S,4R)-4-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is SAHJHZDLFHMZMC-IYJPBCIQSA-N. The full InChI is InChI=1S/C13H17NO2.ClH/c1-9-4-2-3-5-11(9)6-10-7-12(13(15)16)14-8-10;/h2-5,10,12,14H,6-8H2,1H3,(H,15,16);1H/t10-,12+;/m1./s1.
What are the key properties of (2S,4R)-4-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S,4R)-4-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 255.75 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 2761991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).