2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate

C26H44N4O7Si — CID 131733976

IUPAC2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCONC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C26H44N4O7Si/c1-26(2,3)37-24(32)27-14-15-35-29-23(31)22-13-12-21(28-36-19-20-10-8-7-9-11-20)18-30(22)25(33)34-16-17-38(4,5)6/h7-11,21-22,28H,12-19H2,1-6H3,(H,27,32)(H,29,31)/t21-,22+/m1/s1
InChIKeyRURWSSWAVQXQHB-YADHBBJMSA-N
MW552.75 g/mol
LogP3.59
Rot. Bonds12

About 2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate

2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate (PubChem CID 131733976) has the molecular formula C26H44N4O7Si and a molecular weight of 552.75 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate
PubChem CID131733976
Molecular FormulaC26H44N4O7Si
Molecular Weight552.75 g/mol
Exact Mass552.30
IUPAC Name2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCONC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C26H44N4O7Si/c1-26(2,3)37-24(32)27-14-15-35-29-23(31)22-13-12-21(28-36-19-20-10-8-7-9-11-20)18-30(22)25(33)34-16-17-38(4,5)6/h7-11,21-22,28H,12-19H2,1-6H3,(H,27,32)(H,29,31)/t21-,22+/m1/s1
InChIKeyRURWSSWAVQXQHB-YADHBBJMSA-N
XLogP3.59
TPSA127.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.75
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate
CID 118084529
(2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 118084573
tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate
CID 76534508
tert-butyl (2R)-2-(phenylmethoxycarbamoyl)azetidine-1-carboxylate
CID 87540100
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid
CID 122436930
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate
CID 123973399
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate
CID 131749608

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate (CID 131733976) is 2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)NCCONC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate?
The InChIKey is RURWSSWAVQXQHB-YADHBBJMSA-N. The full InChI is InChI=1S/C26H44N4O7Si/c1-26(2,3)37-24(32)27-14-15-35-29-23(31)22-13-12-21(28-36-19-20-10-8-7-9-11-20)18-30(22)25(33)34-16-17-38(4,5)6/h7-11,21-22,28H,12-19H2,1-6H3,(H,27,32)(H,29,31)/t21-,22+/m1/s1.
What are the key properties of 2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate?
2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate has a molecular weight of 552.75 g/mol, XLogP of 3.59, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate is sourced from PubChem (CID 131733976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).