(2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid

C27H30F3N3O8S — CID 87578058

IUPAC(2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid
SMILESO=C(NC1CCN(C(=O)OCc2ccccc2)CC1)[C@@H]1CC[C@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1C(=O)O
InChIInChI=1S/C27H30F3N3O8S/c28-27(29,30)19-6-9-22(10-7-19)42(38,39)41-21-8-11-23(33(16-21)25(35)36)24(34)31-20-12-14-32(15-13-20)26(37)40-17-18-4-2-1-3-5-18/h1-7,9-10,20-21,23H,8,11-17H2,(H,31,34)(H,35,36)/t21-,23-/m0/s1
InChIKeyGSCKFJSYWQULGV-GMAHTHKFSA-N
MW613.61 g/mol
LogP3.84
Rot. Bonds7

About (2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid

(2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid (PubChem CID 87578058) has the molecular formula C27H30F3N3O8S and a molecular weight of 613.61 g/mol. Its IUPAC name is (2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid
PubChem CID87578058
Molecular FormulaC27H30F3N3O8S
Molecular Weight613.61 g/mol
Exact Mass613.17
IUPAC Name(2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid
SMILESO=C(NC1CCN(C(=O)OCc2ccccc2)CC1)[C@@H]1CC[C@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1C(=O)O
InChIInChI=1S/C27H30F3N3O8S/c28-27(29,30)19-6-9-22(10-7-19)42(38,39)41-21-8-11-23(33(16-21)25(35)36)24(34)31-20-12-14-32(15-13-20)26(37)40-17-18-4-2-1-3-5-18/h1-7,9-10,20-21,23H,8,11-17H2,(H,31,34)(H,35,36)/t21-,23-/m0/s1
InChIKeyGSCKFJSYWQULGV-GMAHTHKFSA-N
XLogP3.84
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.61
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid
CID 87450011
benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
CID 108563054
(3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid
CID 87429333
benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 145446552
benzyl N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]carbamate
CID 108567300
tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate
CID 140576974
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 11749045

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid?
The IUPAC name of (2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid (CID 87578058) is (2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid.
What is the SMILES notation for (2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid?
The canonical SMILES for (2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid is O=C(NC1CCN(C(=O)OCc2ccccc2)CC1)[C@@H]1CC[C@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1C(=O)O.
What is the InChIKey of (2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid?
The InChIKey is GSCKFJSYWQULGV-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H30F3N3O8S/c28-27(29,30)19-6-9-22(10-7-19)42(38,39)41-21-8-11-23(33(16-21)25(35)36)24(34)31-20-12-14-32(15-13-20)26(37)40-17-18-4-2-1-3-5-18/h1-7,9-10,20-21,23H,8,11-17H2,(H,31,34)(H,35,36)/t21-,23-/m0/s1.
What are the key properties of (2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid?
(2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid has a molecular weight of 613.61 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid is sourced from PubChem (CID 87578058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).