(2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid

C23H24Cl3N3O6 — CID 122436916

IUPAC(2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid
SMILESO=C(NCc1ccccc1)[C@@H]1CC[C@@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CN1C(=O)O
InChIInChI=1S/C23H24Cl3N3O6/c24-23(25,26)35-22(33)29(34-15-17-9-5-2-6-10-17)18-11-12-19(28(14-18)21(31)32)20(30)27-13-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2,(H,27,30)(H,31,32)/t18-,19+/m1/s1
InChIKeyYVPKSHNCYCJMCP-MOPGFXCFSA-N
MW544.82 g/mol
LogP4.71
Rot. Bonds7

About (2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid

(2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid (PubChem CID 122436916) has the molecular formula C23H24Cl3N3O6 and a molecular weight of 544.82 g/mol. Its IUPAC name is (2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid
PubChem CID122436916
Molecular FormulaC23H24Cl3N3O6
Molecular Weight544.82 g/mol
Exact Mass543.07
IUPAC Name(2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid
SMILESO=C(NCc1ccccc1)[C@@H]1CC[C@@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CN1C(=O)O
InChIInChI=1S/C23H24Cl3N3O6/c24-23(25,26)35-22(33)29(34-15-17-9-5-2-6-10-17)18-11-12-19(28(14-18)21(31)32)20(30)27-13-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2,(H,27,30)(H,31,32)/t18-,19+/m1/s1
InChIKeyYVPKSHNCYCJMCP-MOPGFXCFSA-N
XLogP4.71
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.82
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate
CID 140877977
(2S,5R)-2-[[(4-chlorobenzoyl)amino]carbamoyl]-5-[phenylmethoxy(phenylmethoxycarbonyl)amino]piperidine-1-carboxylic acid
CID 155234371
1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate
CID 140877973
tert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate
CID 140738321
tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate
CID 88559087
tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate
CID 140576974
(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid
CID 126615821
(4-cyanophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylate
CID 140877749
trichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate
CID 122436935
tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 89008836
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid
CID 122436938
(2S,5R)-2-(4-carbamoylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid
CID 122436934

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid?
The IUPAC name of (2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid (CID 122436916) is (2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid is O=C(NCc1ccccc1)[C@@H]1CC[C@@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CN1C(=O)O.
What is the InChIKey of (2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid?
The InChIKey is YVPKSHNCYCJMCP-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H24Cl3N3O6/c24-23(25,26)35-22(33)29(34-15-17-9-5-2-6-10-17)18-11-12-19(28(14-18)21(31)32)20(30)27-13-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2,(H,27,30)(H,31,32)/t18-,19+/m1/s1.
What are the key properties of (2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid?
(2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid has a molecular weight of 544.82 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 122436916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).