(4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid

C18H27FN3O4S+ — CID 123481010

IUPAC(4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid
SMILESCc1cc(F)ccc1C1C[C@@H]([N+]2(S(C)(=O)=O)CCNCC2)CCN1C(=O)O
InChIInChI=1S/C18H26FN3O4S/c1-13-11-14(19)3-4-16(13)17-12-15(5-8-21(17)18(23)24)22(27(2,25)26)9-6-20-7-10-22/h3-4,11,15,17,20H,5-10,12H2,1-2H3/p+1/t15-,17?/m0/s1
InChIKeyPPLOSOPZKCLSHH-MYJWUSKBSA-O
MW400.50 g/mol
LogP1.70
Rot. Bonds3

About (4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid

(4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid (PubChem CID 123481010) has the molecular formula C18H27FN3O4S+ and a molecular weight of 400.50 g/mol. Its IUPAC name is (4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid
PubChem CID123481010
Molecular FormulaC18H27FN3O4S+
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name(4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid
SMILESCc1cc(F)ccc1C1C[C@@H]([N+]2(S(C)(=O)=O)CCNCC2)CCN1C(=O)O
InChIInChI=1S/C18H26FN3O4S/c1-13-11-14(19)3-4-16(13)17-12-15(5-8-21(17)18(23)24)22(27(2,25)26)9-6-20-7-10-22/h3-4,11,15,17,20H,5-10,12H2,1-2H3/p+1/t15-,17?/m0/s1
InChIKeyPPLOSOPZKCLSHH-MYJWUSKBSA-O
XLogP1.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Vestipitant Mesylate
CID 24969622
Wy 27127
CID 125697
N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-methylsulfonylamino]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 44296875
N-(2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 45565924
(2S)-2-(4-fluoro-2-methylphenyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 20599011
(2S)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 20599012
(2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 20599014
(2R)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 20599039
(2R,4R)-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 21029339
(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid
CID 21029340
(2R,4R)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 21029342
(2R,4S)-4-(4-acetylpiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 21029349

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of (4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid (CID 123481010) is (4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for (4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for (4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid is Cc1cc(F)ccc1C1C[C@@H]([N+]2(S(C)(=O)=O)CCNCC2)CCN1C(=O)O.
What is the InChIKey of (4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid?
The InChIKey is PPLOSOPZKCLSHH-MYJWUSKBSA-O. The full InChI is InChI=1S/C18H26FN3O4S/c1-13-11-14(19)3-4-16(13)17-12-15(5-8-21(17)18(23)24)22(27(2,25)26)9-6-20-7-10-22/h3-4,11,15,17,20H,5-10,12H2,1-2H3/p+1/t15-,17?/m0/s1.
What are the key properties of (4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid?
(4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid has a molecular weight of 400.50 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 123481010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).