(3R,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid

C19H21NO2 — CID 46839566

IUPAC(3R,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H21NO2/c1-14-6-5-9-16(10-14)17-12-20(13-18(17)19(21)22)11-15-7-3-2-4-8-15/h2-10,17-18H,11-13H2,1H3,(H,21,22)/t17-,18+/m1/s1
InChIKeyKKSMMUXMPIVMCZ-MSOLQXFVSA-N
MW295.38 g/mol
LogP3.30
Rot. Bonds4

About (3R,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 46839566) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID46839566
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(3R,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H21NO2/c1-14-6-5-9-16(10-14)17-12-20(13-18(17)19(21)22)11-15-7-3-2-4-8-15/h2-10,17-18H,11-13H2,1H3,(H,21,22)/t17-,18+/m1/s1
InChIKeyKKSMMUXMPIVMCZ-MSOLQXFVSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid (CID 46839566) is (3R,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)O)c1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KKSMMUXMPIVMCZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H21NO2/c1-14-6-5-9-16(10-14)17-12-20(13-18(17)19(21)22)11-15-7-3-2-4-8-15/h2-10,17-18H,11-13H2,1H3,(H,21,22)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 46839566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).