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

C21H27Cl3N2O7 — CID 140877977

IUPAC1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27Cl3N2O7/c1-20(2,3)32-18(28)25-12-15(10-11-16(25)17(27)30-4)26(19(29)33-21(22,23)24)31-13-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3/t15-,16+/m1/s1
InChIKeyCWHRHBAMPRCZMN-CVEARBPZSA-N
MW525.81 g/mol
LogP4.83
Rot. Bonds5

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

1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate (PubChem CID 140877977) has the molecular formula C21H27Cl3N2O7 and a molecular weight of 525.81 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate
PubChem CID140877977
Molecular FormulaC21H27Cl3N2O7
Molecular Weight525.81 g/mol
Exact Mass524.09
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27Cl3N2O7/c1-20(2,3)32-18(28)25-12-15(10-11-16(25)17(27)30-4)26(19(29)33-21(22,23)24)31-13-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3/t15-,16+/m1/s1
InChIKeyCWHRHBAMPRCZMN-CVEARBPZSA-N
XLogP4.83
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.81
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(2S,5R)-2-(benzylcarbamoyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1-carboxylic acid
CID 122436916
tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate
CID 140576974
tert-butyl (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-2-(4-nitrophenyl)sulfanylcarbonylpiperidine-1-carboxylate
CID 140738357
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
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
CID 118473892
2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate
CID 146823316

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate (CID 140877977) is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate?
The InChIKey is CWHRHBAMPRCZMN-CVEARBPZSA-N. The full InChI is InChI=1S/C21H27Cl3N2O7/c1-20(2,3)32-18(28)25-12-15(10-11-16(25)17(27)30-4)26(19(29)33-21(22,23)24)31-13-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate has a molecular weight of 525.81 g/mol, XLogP of 4.83, 5 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-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 140877977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).