(2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate

C14H19FN3O3+ — CID 7592504

IUPAC(2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate
SMILESO=C(C[C@H](C(=O)[O-])[NH+]1CC[NH2+]CC1)Nc1cccc(F)c1
InChIInChI=1S/C14H18FN3O3/c15-10-2-1-3-11(8-10)17-13(19)9-12(14(20)21)18-6-4-16-5-7-18/h1-3,8,12,16H,4-7,9H2,(H,17,19)(H,20,21)/p+1/t12-/m1/s1
InChIKeyTXYGTYBQBXNEGR-GFCCVEGCSA-O
MW296.32 g/mol
LogP-3.27
Rot. Bonds5

About (2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate

(2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate (PubChem CID 7592504) has the molecular formula C14H19FN3O3+ and a molecular weight of 296.32 g/mol. Its IUPAC name is (2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate.

Molecular Properties

Compound Name(2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate
PubChem CID7592504
Molecular FormulaC14H19FN3O3+
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name(2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate
SMILESO=C(C[C@H](C(=O)[O-])[NH+]1CC[NH2+]CC1)Nc1cccc(F)c1
InChIInChI=1S/C14H18FN3O3/c15-10-2-1-3-11(8-10)17-13(19)9-12(14(20)21)18-6-4-16-5-7-18/h1-3,8,12,16H,4-7,9H2,(H,17,19)(H,20,21)/p+1/t12-/m1/s1
InChIKeyTXYGTYBQBXNEGR-GFCCVEGCSA-O
XLogP-3.27
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-3.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate with MolForge

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Related Compounds

(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate
CID 7422101
(2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422050
N-(3-fluorophenyl)-2-(1-hydroxycyclopentyl)acetamide
CID 111430420
N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654034
2-chloro-N-(3-fluorophenyl)acetamide
CID 2388931
2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711156
(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate
CID 7421988
N-(3-fluorophenyl)carbamoyl iodide
CID 143189904
3-chloro-N-(3-fluorophenyl)propanamide
CID 3555695
2-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711138
4,4,4-trifluoro-N-(3-fluorophenyl)-3-oxobutanamide
CID 11391010
3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide
CID 44817242

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate?
The IUPAC name of (2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate (CID 7592504) is (2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate.
What is the SMILES notation for (2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate?
The canonical SMILES for (2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate is O=C(C[C@H](C(=O)[O-])[NH+]1CC[NH2+]CC1)Nc1cccc(F)c1.
What is the InChIKey of (2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate?
The InChIKey is TXYGTYBQBXNEGR-GFCCVEGCSA-O. The full InChI is InChI=1S/C14H18FN3O3/c15-10-2-1-3-11(8-10)17-13(19)9-12(14(20)21)18-6-4-16-5-7-18/h1-3,8,12,16H,4-7,9H2,(H,17,19)(H,20,21)/p+1/t12-/m1/s1.
What are the key properties of (2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate?
(2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate has a molecular weight of 296.32 g/mol, XLogP of -3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate is sourced from PubChem (CID 7592504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).