(2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid

C17H24FN3O3 — CID 129401572

IUPAC(2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
SMILESCC[C@H](C(=O)O)N1CCN([C@@H](C)C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C17H24FN3O3/c1-3-15(17(23)24)21-9-7-20(8-10-21)12(2)16(22)19-14-6-4-5-13(18)11-14/h4-6,11-12,15H,3,7-10H2,1-2H3,(H,19,22)(H,23,24)/t12-,15+/m0/s1
InChIKeyMNRVBTSGBBVJAU-SWLSCSKDSA-N
MW337.40 g/mol
LogP1.63
Rot. Bonds6

About (2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid

(2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid (PubChem CID 129401572) has the molecular formula C17H24FN3O3 and a molecular weight of 337.40 g/mol. Its IUPAC name is (2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
PubChem CID129401572
Molecular FormulaC17H24FN3O3
Molecular Weight337.40 g/mol
Exact Mass337.18
IUPAC Name(2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
SMILESCC[C@H](C(=O)O)N1CCN([C@@H](C)C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C17H24FN3O3/c1-3-15(17(23)24)21-9-7-20(8-10-21)12(2)16(22)19-14-6-4-5-13(18)11-14/h4-6,11-12,15H,3,7-10H2,1-2H3,(H,19,22)(H,23,24)/t12-,15+/m0/s1
InChIKeyMNRVBTSGBBVJAU-SWLSCSKDSA-N
XLogP1.63
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[4-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
CID 129401574
(2S)-2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 9249876
2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 46630888
N-cyclopropyl-2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 46681642
(2S)-N-(3-fluorophenyl)-2-piperazin-1-ylpropanamide
CID 28507016
2-[4-(2-aminoacetyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride
CID 119857266
N-(3-fluorophenyl)-2-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 60513033
2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 55841512
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9433613
2-methylpropyl 4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 60555488
2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 55841889
2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 119857243

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid?
The IUPAC name of (2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid (CID 129401572) is (2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for (2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid?
The canonical SMILES for (2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid is CC[C@H](C(=O)O)N1CCN([C@@H](C)C(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid?
The InChIKey is MNRVBTSGBBVJAU-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H24FN3O3/c1-3-15(17(23)24)21-9-7-20(8-10-21)12(2)16(22)19-14-6-4-5-13(18)11-14/h4-6,11-12,15H,3,7-10H2,1-2H3,(H,19,22)(H,23,24)/t12-,15+/m0/s1.
What are the key properties of (2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid?
(2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid has a molecular weight of 337.40 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 129401572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).