(2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one

C16H22F2N4O3 — CID 178117535

IUPAC(2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one
SMILESC[C@@H](c1ccc([N+](=O)[O-])c(F)c1)[C@@H](N)C(=O)N1CCN(C)[C@@H](CF)C1
InChIInChI=1S/C16H22F2N4O3/c1-10(11-3-4-14(22(24)25)13(18)7-11)15(19)16(23)21-6-5-20(2)12(8-17)9-21/h3-4,7,10,12,15H,5-6,8-9,19H2,1-2H3/t10-,12-,15+/m0/s1
InChIKeyHTWHXMRPDFXMSK-ITDIGPHOSA-N
MW356.37 g/mol
LogP1.28
Rot. Bonds5

About (2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one

(2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one (PubChem CID 178117535) has the molecular formula C16H22F2N4O3 and a molecular weight of 356.37 g/mol. Its IUPAC name is (2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name(2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one
PubChem CID178117535
Molecular FormulaC16H22F2N4O3
Molecular Weight356.37 g/mol
Exact Mass356.17
IUPAC Name(2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one
SMILESC[C@@H](c1ccc([N+](=O)[O-])c(F)c1)[C@@H](N)C(=O)N1CCN(C)[C@@H](CF)C1
InChIInChI=1S/C16H22F2N4O3/c1-10(11-3-4-14(22(24)25)13(18)7-11)15(19)16(23)21-6-5-20(2)12(8-17)9-21/h3-4,7,10,12,15H,5-6,8-9,19H2,1-2H3/t10-,12-,15+/m0/s1
InChIKeyHTWHXMRPDFXMSK-ITDIGPHOSA-N
XLogP1.28
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2R,3S)-1-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)-1-oxobutan-2-yl]-2-methoxypropanamide
CID 178117537
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643
(2S)-N-[(2R,3S)-3-(3-fluoro-4-nitrophenyl)-1-oxo-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]butan-2-yl]-2-methoxypropanamide
CID 178117513
(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethanamine
CID 11063781
(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 11777801
(3S)-2-amino-3-(3,5-difluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 67554893
1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine
CID 176899858
3-amino-3-(4-fluoro-3-nitrophenyl)propanamide
CID 170875972
(1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171206218
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
(1S)-1-[4-(3-fluoro-4-nitrophenoxy)phenyl]ethanamine
CID 63370009

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one?
The IUPAC name of (2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one (CID 178117535) is (2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one.
What is the SMILES notation for (2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one?
The canonical SMILES for (2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one is C[C@@H](c1ccc([N+](=O)[O-])c(F)c1)[C@@H](N)C(=O)N1CCN(C)[C@@H](CF)C1.
What is the InChIKey of (2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one?
The InChIKey is HTWHXMRPDFXMSK-ITDIGPHOSA-N. The full InChI is InChI=1S/C16H22F2N4O3/c1-10(11-3-4-14(22(24)25)13(18)7-11)15(19)16(23)21-6-5-20(2)12(8-17)9-21/h3-4,7,10,12,15H,5-6,8-9,19H2,1-2H3/t10-,12-,15+/m0/s1.
What are the key properties of (2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one?
(2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one has a molecular weight of 356.37 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-1-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-(3-fluoro-4-nitrophenyl)butan-1-one is sourced from PubChem (CID 178117535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).