3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

C17H23F2N3O3 — CID 133117449

IUPAC3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
SMILESCN(C)[C@@H]1CCN(C(=O)Nc2ccc(F)cc2F)C[C@@H]1CCC(=O)O
InChIInChI=1S/C17H23F2N3O3/c1-21(2)15-7-8-22(10-11(15)3-6-16(23)24)17(25)20-14-5-4-12(18)9-13(14)19/h4-5,9,11,15H,3,6-8,10H2,1-2H3,(H,20,25)(H,23,24)/t11-,15+/m0/s1
InChIKeyAYXUDAMSKVEZPA-XHDPSFHLSA-N
MW355.39 g/mol
LogP2.61
Rot. Bonds5

About 3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid (PubChem CID 133117449) has the molecular formula C17H23F2N3O3 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
PubChem CID133117449
Molecular FormulaC17H23F2N3O3
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
SMILESCN(C)[C@@H]1CCN(C(=O)Nc2ccc(F)cc2F)C[C@@H]1CCC(=O)O
InChIInChI=1S/C17H23F2N3O3/c1-21(2)15-7-8-22(10-11(15)3-6-16(23)24)17(25)20-14-5-4-12(18)9-13(14)19/h4-5,9,11,15H,3,6-8,10H2,1-2H3,(H,20,25)(H,23,24)/t11-,15+/m0/s1
InChIKeyAYXUDAMSKVEZPA-XHDPSFHLSA-N
XLogP2.61
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16770140
(4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide
CID 95723660
(3S)-N-(2,4-difluorophenyl)-3-[(dimethylamino)methyl]piperidine-1-carboxamide
CID 94797423
N-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxamide
CID 60819455
3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 72895478
4-(2-aminoethyl)-N-(2,4-difluorophenyl)piperidine-1-carboxamide
CID 56773384
N-(2,4-difluorophenyl)-3-ethyl-4-oxopiperidine-1-carboxamide
CID 114508450
3-[(3R,4S)-4-(dimethylamino)-1-[3-(dimethylamino)benzoyl]piperidin-3-yl]propanoic acid
CID 72845367
4-(1-aminoethyl)-N-(2,4-difluorophenyl)piperidine-1-carboxamide
CID 63595164
methyl 1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 78915679
(3S)-N-(2,4-difluorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxamide
CID 97271544
1-N-(2,4-difluorophenyl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 42695569

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid (CID 133117449) is 3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid is CN(C)[C@@H]1CCN(C(=O)Nc2ccc(F)cc2F)C[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid?
The InChIKey is AYXUDAMSKVEZPA-XHDPSFHLSA-N. The full InChI is InChI=1S/C17H23F2N3O3/c1-21(2)15-7-8-22(10-11(15)3-6-16(23)24)17(25)20-14-5-4-12(18)9-13(14)19/h4-5,9,11,15H,3,6-8,10H2,1-2H3,(H,20,25)(H,23,24)/t11-,15+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid?
3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 133117449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).