(3S,4S)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid

C15H21NO2 — CID 124834399

IUPAC(3S,4S)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H21NO2/c1-2-6-13-10-16(11-14(13)15(17)18)9-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,17,18)/t13-,14-/m1/s1
InChIKeyUMRXNHLOLHXPOS-ZIAGYGMSSA-N
MW247.34 g/mol
LogP2.62
Rot. Bonds5

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

(3S,4S)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 124834399) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid
PubChem CID124834399
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(3S,4S)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H21NO2/c1-2-6-13-10-16(11-14(13)15(17)18)9-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,17,18)/t13-,14-/m1/s1
InChIKeyUMRXNHLOLHXPOS-ZIAGYGMSSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-((4-Methylphenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2742110
5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid
CID 616196
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
1-(4-Nonylbenzyl)pyrrolidine-3-carboxylic acid
CID 10215259
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
(3R,4S)-3-amino-1-benzyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 57331359
Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
1-Cyclohexyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 3745249
1-benzylpyrrolidine-3-carboxylic Acid
CID 4617348
1-Benzylpiperidine-4-carboxylic acid
CID 4714983
1-Benzyl-4-methyl-pyrrolidine-3-carboxylic acid methyl ester
CID 6558973
N-Benzyl-3,3'-iminodipropionic Acid
CID 56973687

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid (CID 124834399) is (3S,4S)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is UMRXNHLOLHXPOS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-6-13-10-16(11-14(13)15(17)18)9-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,17,18)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 2.62, 5 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-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124834399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).