1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

C32H36F6N2O8 — CID 87129199

IUPAC1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1Cc1ccc(C(F)(F)F)cc1.COC(=O)N1CC[C@@H](C(=O)O)C[C@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C16H18F3NO4/c2*1-24-15(23)20-7-6-11(14(21)22)9-13(20)8-10-2-4-12(5-3-10)16(17,18)19/h2*2-5,11,13H,6-9H2,1H3,(H,21,22)/t11-,13-;/m1./s1
InChIKeyPTLSLIUPJTUFRY-LOCPCMAASA-N
MW690.63 g/mol
LogP6.36
Rot. Bonds6

About 1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 87129199) has the molecular formula C32H36F6N2O8 and a molecular weight of 690.63 g/mol. Its IUPAC name is 1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID87129199
Molecular FormulaC32H36F6N2O8
Molecular Weight690.63 g/mol
Exact Mass690.24
IUPAC Name1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1Cc1ccc(C(F)(F)F)cc1.COC(=O)N1CC[C@@H](C(=O)O)C[C@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C16H18F3NO4/c2*1-24-15(23)20-7-6-11(14(21)22)9-13(20)8-10-2-4-12(5-3-10)16(17,18)19/h2*2-5,11,13H,6-9H2,1H3,(H,21,22)/t11-,13-;/m1./s1
InChIKeyPTLSLIUPJTUFRY-LOCPCMAASA-N
XLogP6.36
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.63
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 66732042
1-methoxycarbonyl-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 66731832
methyl (2R,4S)-2-[(4-chlorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 131730477
methyl 2-benzylazepane-1-carboxylate
CID 102314657
2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66731611
methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 66732092
methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 68500335
(2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid
CID 141283032
methyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate
CID 66735065
dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 158130940
[(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57031360
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535

Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 87129199) is 1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is COC(=O)N1CCC(C(=O)O)CC1Cc1ccc(C(F)(F)F)cc1.COC(=O)N1CC[C@@H](C(=O)O)C[C@H]1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is PTLSLIUPJTUFRY-LOCPCMAASA-N. The full InChI is InChI=1S/2C16H18F3NO4/c2*1-24-15(23)20-7-6-11(14(21)22)9-13(20)8-10-2-4-12(5-3-10)16(17,18)19/h2*2-5,11,13H,6-9H2,1H3,(H,21,22)/t11-,13-;/m1./s1.
What are the key properties of 1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 690.63 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 87129199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).