(2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate

C15H21FN3O3+ — CID 7422050

IUPAC(2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
SMILESC[NH+]1CC[NH+]([C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)[O-])CC1
InChIInChI=1S/C15H20FN3O3/c1-18-6-8-19(9-7-18)13(15(21)22)10-14(20)17-12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3,(H,17,20)(H,21,22)/p+1/t13-/m0/s1
InChIKeyLVIUGDLKQVZHDZ-ZDUSSCGKSA-O
MW310.35 g/mol
LogP-3.31
Rot. Bonds5

About (2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate

(2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate (PubChem CID 7422050) has the molecular formula C15H21FN3O3+ and a molecular weight of 310.35 g/mol. Its IUPAC name is (2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
PubChem CID7422050
Molecular FormulaC15H21FN3O3+
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name(2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
SMILESC[NH+]1CC[NH+]([C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)[O-])CC1
InChIInChI=1S/C15H20FN3O3/c1-18-6-8-19(9-7-18)13(15(21)22)10-14(20)17-12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3,(H,17,20)(H,21,22)/p+1/t13-/m0/s1
InChIKeyLVIUGDLKQVZHDZ-ZDUSSCGKSA-O
XLogP-3.31
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-3.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate with MolForge

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Related Compounds

(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate
CID 7421988
(2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422150
4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 5143003
(2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7421948
(2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422250
(2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate
CID 7592504
(2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 7591734
(2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422228
(2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate
CID 6919422
(2R)-4-(4-fluoroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoate
CID 6919421
(3R)-N,N'-bis(4-fluorophenyl)-3-methylhexanediamide
CID 7432118
5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 2732332

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
The IUPAC name of (2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate (CID 7422050) is (2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
The canonical SMILES for (2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate is C[NH+]1CC[NH+]([C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)[O-])CC1.
What is the InChIKey of (2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
The InChIKey is LVIUGDLKQVZHDZ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H20FN3O3/c1-18-6-8-19(9-7-18)13(15(21)22)10-14(20)17-12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3,(H,17,20)(H,21,22)/p+1/t13-/m0/s1.
What are the key properties of (2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
(2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate has a molecular weight of 310.35 g/mol, XLogP of -3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate is sourced from PubChem (CID 7422050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).