(4-cyanophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylate

C22H20Cl3N3O5 — CID 140877749

IUPAC(4-cyanophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylate
SMILESN#Cc1ccc(OC(=O)[C@@H]2CC[C@@H](N(OCc3ccccc3)C(=O)OC(Cl)(Cl)Cl)CN2)cc1
InChIInChI=1S/C22H20Cl3N3O5/c23-22(24,25)33-21(30)28(31-14-16-4-2-1-3-5-16)17-8-11-19(27-13-17)20(29)32-18-9-6-15(12-26)7-10-18/h1-7,9-10,17,19,27H,8,11,13-14H2/t17-,19+/m1/s1
InChIKeyKAFPTXFITRAZCM-MJGOQNOKSA-N
MW512.78 g/mol
LogP4.48
Rot. Bonds6

About (4-cyanophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylate

(4-cyanophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylate (PubChem CID 140877749) has the molecular formula C22H20Cl3N3O5 and a molecular weight of 512.78 g/mol. Its IUPAC name is (4-cyanophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylate
PubChem CID140877749
Molecular FormulaC22H20Cl3N3O5
Molecular Weight512.78 g/mol
Exact Mass511.05
IUPAC Name(4-cyanophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylate
SMILESN#Cc1ccc(OC(=O)[C@@H]2CC[C@@H](N(OCc3ccccc3)C(=O)OC(Cl)(Cl)Cl)CN2)cc1
InChIInChI=1S/C22H20Cl3N3O5/c23-22(24,25)33-21(30)28(31-14-16-4-2-1-3-5-16)17-8-11-19(27-13-17)20(29)32-18-9-6-15(12-26)7-10-18/h1-7,9-10,17,19,27H,8,11,13-14H2/t17-,19+/m1/s1
InChIKeyKAFPTXFITRAZCM-MJGOQNOKSA-N
XLogP4.48
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.78
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylate?
The IUPAC name of (4-cyanophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylate (CID 140877749) is (4-cyanophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylate?
The canonical SMILES for (4-cyanophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylate is N#Cc1ccc(OC(=O)[C@@H]2CC[C@@H](N(OCc3ccccc3)C(=O)OC(Cl)(Cl)Cl)CN2)cc1.
What is the InChIKey of (4-cyanophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylate?
The InChIKey is KAFPTXFITRAZCM-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H20Cl3N3O5/c23-22(24,25)33-21(30)28(31-14-16-4-2-1-3-5-16)17-8-11-19(27-13-17)20(29)32-18-9-6-15(12-26)7-10-18/h1-7,9-10,17,19,27H,8,11,13-14H2/t17-,19+/m1/s1.
What are the key properties of (4-cyanophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylate?
(4-cyanophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylate has a molecular weight of 512.78 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylate is sourced from PubChem (CID 140877749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).