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

C18H19NO2 — CID 12922299

IUPAC(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19NO2/c20-18(21)17-13-19(11-14-7-3-1-4-8-14)12-16(17)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,20,21)/t16-,17+/m0/s1
InChIKeyIMROELKPEBZHGE-DLBZAZTESA-N
MW281.36 g/mol
LogP2.99
Rot. Bonds4

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

(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 12922299) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID12922299
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19NO2/c20-18(21)17-13-19(11-14-7-3-1-4-8-14)12-16(17)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,20,21)/t16-,17+/m0/s1
InChIKeyIMROELKPEBZHGE-DLBZAZTESA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
1-benzyl-3-phenylpiperidine-4-carboxylic acid
CID 3345807
[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-phenylmethanone
CID 125474288
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,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 46839570

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid (CID 12922299) is (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is IMROELKPEBZHGE-DLBZAZTESA-N. The full InChI is InChI=1S/C18H19NO2/c20-18(21)17-13-19(11-14-7-3-1-4-8-14)12-16(17)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,20,21)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 12922299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).