(3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C17H25N3O3 — CID 46201145

IUPAC(3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN(C)CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C17H25N3O3/c1-19(2)9-8-18-16(21)14-11-20(12-15(14)17(22)23)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,18,21)(H,22,23)/t14-,15+/m1/s1
InChIKeyRJEAANOBYHNHKI-CABCVRRESA-N
MW319.40 g/mol
LogP0.50
Rot. Bonds7

About (3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

(3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 46201145) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID46201145
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name(3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN(C)CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C17H25N3O3/c1-19(2)9-8-18-16(21)14-11-20(12-15(14)17(22)23)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,18,21)(H,22,23)/t14-,15+/m1/s1
InChIKeyRJEAANOBYHNHKI-CABCVRRESA-N
XLogP0.50
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 46201145) is (3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is CN(C)CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RJEAANOBYHNHKI-CABCVRRESA-N. The full InChI is InChI=1S/C17H25N3O3/c1-19(2)9-8-18-16(21)14-11-20(12-15(14)17(22)23)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,18,21)(H,22,23)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 46201145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).