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

C19H21NO2 — CID 124708767

IUPAC(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc([C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H21NO2/c1-14-7-9-16(10-8-14)17-12-20(13-18(17)19(21)22)11-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3,(H,21,22)/t17-,18-/m1/s1
InChIKeyBXNQHFXIEKKDBA-QZTJIDSGSA-N
MW295.38 g/mol
LogP3.30
Rot. Bonds4

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

(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 124708767) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID124708767
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc([C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H21NO2/c1-14-7-9-16(10-8-14)17-12-20(13-18(17)19(21)22)11-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3,(H,21,22)/t17-,18-/m1/s1
InChIKeyBXNQHFXIEKKDBA-QZTJIDSGSA-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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Related Compounds

(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide
CID 159533322
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583
(3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 51387259
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836
1-benzyl-3-phenylpiperidine-4-carboxylic acid
CID 3345807

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid (CID 124708767) is (3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccc([C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BXNQHFXIEKKDBA-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H21NO2/c1-14-7-9-16(10-8-14)17-12-20(13-18(17)19(21)22)11-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3,(H,21,22)/t17-,18-/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-benzyl-4-(4-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 (3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124708767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).