1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate

C26H28Cl4N2O7 — CID 140877973

IUPAC1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CC[C@H]1C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C26H28Cl4N2O7/c1-25(2,3)38-23(34)31-15-19(11-14-21(31)22(33)37-20-12-9-18(27)10-13-20)32(24(35)39-26(28,29)30)36-16-17-7-5-4-6-8-17/h4-10,12-13,19,21H,11,14-16H2,1-3H3/t19-,21+/m1/s1
InChIKeyANRWLCBNHCELGD-CTNGQTDRSA-N
MW622.33 g/mol
LogP6.91
Rot. Bonds6

About 1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate (PubChem CID 140877973) has the molecular formula C26H28Cl4N2O7 and a molecular weight of 622.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate
PubChem CID140877973
Molecular FormulaC26H28Cl4N2O7
Molecular Weight622.33 g/mol
Exact Mass620.07
IUPAC Name1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CC[C@H]1C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C26H28Cl4N2O7/c1-25(2,3)38-23(34)31-15-19(11-14-21(31)22(33)37-20-12-9-18(27)10-13-20)32(24(35)39-26(28,29)30)36-16-17-7-5-4-6-8-17/h4-10,12-13,19,21H,11,14-16H2,1-3H3/t19-,21+/m1/s1
InChIKeyANRWLCBNHCELGD-CTNGQTDRSA-N
XLogP6.91
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.33
LogP ≤ 56.91
H-Bond Donors ≤ 50
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 1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate (CID 140877973) is 1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CC[C@H]1C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate?
The InChIKey is ANRWLCBNHCELGD-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H28Cl4N2O7/c1-25(2,3)38-23(34)31-15-19(11-14-21(31)22(33)37-20-12-9-18(27)10-13-20)32(24(35)39-26(28,29)30)36-16-17-7-5-4-6-8-17/h4-10,12-13,19,21H,11,14-16H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate has a molecular weight of 622.33 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 140877973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).