(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid

C17H24FN3O2 — CID 21029340

IUPAC(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N2CCNCC2)CCN1C(=O)O
InChIInChI=1S/C17H24FN3O2/c1-12-10-13(18)2-3-15(12)16-11-14(4-7-21(16)17(22)23)20-8-5-19-6-9-20/h2-3,10,14,16,19H,4-9,11H2,1H3,(H,22,23)/t14-,16+/m0/s1
InChIKeyDRTDSPQHMOBNPE-GOEBONIOSA-N
MW321.40 g/mol
LogP2.22
Rot. Bonds2

About (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid

(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid (PubChem CID 21029340) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid
PubChem CID21029340
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N2CCNCC2)CCN1C(=O)O
InChIInChI=1S/C17H24FN3O2/c1-12-10-13(18)2-3-15(12)16-11-14(4-7-21(16)17(22)23)20-8-5-19-6-9-20/h2-3,10,14,16,19H,4-9,11H2,1H3,(H,22,23)/t14-,16+/m0/s1
InChIKeyDRTDSPQHMOBNPE-GOEBONIOSA-N
XLogP2.22
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid with MolForge

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Related Compounds

acetic acid;(2S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44138691
[2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
CID 20599018
acetic acid;(2R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 9872294
Biphenyl-2-ylmethyl-(S)-pyrrolidin-3-yl-carbamic acid methyl ester
CID 25195291
[2-(2-Fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404577
2-[4-Acetylamino-4-(3-fluoro-phenyl)-piperidin-1-yl]-N-cyclohexyl-acetamide
CID 647937
2-(3-Acetylamino-9-aza-bicyclo[3.3.1]non-9-yl)-N-(4-fluoro-benzyl)-acetamide
CID 648466
2-[4-Acetylamino-4-(3-fluoro-phenyl)-piperidin-1-yl]-N-isopropyl-acetamide
CID 1444042
1-Boc-3-(2-fluorophenyl)piperazine
CID 71298764
Tert-butyl 3-(3-fluorophenyl)piperazine-1-carboxylate
CID 72206928
Tert-butyl 3-(2,5-difluorophenyl)piperazine-1-carboxylate
CID 72210235
Tert-butyl 3-(3,4-difluorophenyl)piperazine-1-carboxylate
CID 72210247

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid (CID 21029340) is (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid is Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCNCC2)CCN1C(=O)O.
What is the InChIKey of (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid?
The InChIKey is DRTDSPQHMOBNPE-GOEBONIOSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-12-10-13(18)2-3-15(12)16-11-14(4-7-21(16)17(22)23)20-8-5-19-6-9-20/h2-3,10,14,16,19H,4-9,11H2,1H3,(H,22,23)/t14-,16+/m0/s1.
What are the key properties of (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid?
(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(4-fluoro-2-methylphenyl)-4-piperazin-1-ylpiperidine-1-carboxylic acid is sourced from PubChem (CID 21029340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).