(2S,4R)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidine-2-carboxylic acid

C17H24FN3O3 — CID 118784551

IUPAC(2S,4R)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCN(CC(=O)N1C[C@H](N(C)C)C[C@H]1C(=O)O)Cc1ccccc1F
InChIInChI=1S/C17H24FN3O3/c1-19(2)13-8-15(17(23)24)21(10-13)16(22)11-20(3)9-12-6-4-5-7-14(12)18/h4-7,13,15H,8-11H2,1-3H3,(H,23,24)/t13-,15+/m1/s1
InChIKeyAQVMICHYRRZLCX-HIFRSBDPSA-N
MW337.40 g/mol
LogP0.87
Rot. Bonds6

About (2S,4R)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 118784551) has the molecular formula C17H24FN3O3 and a molecular weight of 337.40 g/mol. Its IUPAC name is (2S,4R)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID118784551
Molecular FormulaC17H24FN3O3
Molecular Weight337.40 g/mol
Exact Mass337.18
IUPAC Name(2S,4R)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCN(CC(=O)N1C[C@H](N(C)C)C[C@H]1C(=O)O)Cc1ccccc1F
InChIInChI=1S/C17H24FN3O3/c1-19(2)13-8-15(17(23)24)21(10-13)16(22)11-20(3)9-12-6-4-5-7-14(12)18/h4-7,13,15H,8-11H2,1-3H3,(H,23,24)/t13-,15+/m1/s1
InChIKeyAQVMICHYRRZLCX-HIFRSBDPSA-N
XLogP0.87
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-[(2-fluorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843043
2-[(2-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 47006721
(2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 118780387
1-(azepan-1-yl)-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 78791327
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 4824777
2-[(2-fluorophenyl)methyl-methylamino]-1-[2-(3-hydroxypropyl)piperidin-1-yl]ethanone
CID 91765336
(2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 118794066
4-(dimethylamino)pyrrolidine-1,2-dicarboxylic acid
CID 76529635
N-[(3R,4S)-4-cyclopropyl-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidin-3-yl]acetamide
CID 72882239
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 90649232
1-[(2-fluorophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79377102
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 110141679

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidine-2-carboxylic acid (CID 118784551) is (2S,4R)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidine-2-carboxylic acid is CN(CC(=O)N1C[C@H](N(C)C)C[C@H]1C(=O)O)Cc1ccccc1F.
What is the InChIKey of (2S,4R)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AQVMICHYRRZLCX-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H24FN3O3/c1-19(2)13-8-15(17(23)24)21(10-13)16(22)11-20(3)9-12-6-4-5-7-14(12)18/h4-7,13,15H,8-11H2,1-3H3,(H,23,24)/t13-,15+/m1/s1.
What are the key properties of (2S,4R)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 337.40 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118784551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).