1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate

C18H34N2O6Si — CID 11395541

IUPAC1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](NC(=O)OCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H34N2O6Si/c1-18(2,3)26-17(23)20-11-13(15(21)24-4)10-14(12-20)19-16(22)25-8-9-27(5,6)7/h13-14H,8-12H2,1-7H3,(H,19,22)/t13-,14+/m0/s1
InChIKeyABJQSJPDHWUKRP-UONOGXRCSA-N
MW402.56 g/mol
LogP2.85
Rot. Bonds5

About 1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate (PubChem CID 11395541) has the molecular formula C18H34N2O6Si and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate
PubChem CID11395541
Molecular FormulaC18H34N2O6Si
Molecular Weight402.56 g/mol
Exact Mass402.22
IUPAC Name1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](NC(=O)OCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H34N2O6Si/c1-18(2,3)26-17(23)20-11-13(15(21)24-4)10-14(12-20)19-16(22)25-8-9-27(5,6)7/h13-14H,8-12H2,1-7H3,(H,19,22)/t13-,14+/m0/s1
InChIKeyABJQSJPDHWUKRP-UONOGXRCSA-N
XLogP2.85
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

rac-1-tert-butyl 3-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate
CID 53677987
5-(2-Trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 21963717
5-tert-Butoxycarbonylamino-piperidine-3-carboxylic acid methyl ester
CID 45358600
1-Tert-butyl 3-methyl 5-aminopiperidine-1,3-dicarboxylate
CID 57191240
5-[(2-Methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
CID 57870316
tert-butyl N-[(4R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopiperidin-4-yl]carbamate
CID 59042150
tert-butyl N-[(3S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxopiperidin-3-yl]carbamate
CID 59042163
tert-butyl N-[(4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopiperidin-4-yl]carbamate
CID 59042164
1-O-tert-butyl 3-O-methyl (3R,5R)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate
CID 59223734
1-O-tert-butyl 3-O-methyl (3R,5S)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate
CID 59224091
1-Tert-butyl3-methyltrans-5-aminopiperidine-1,3-dicarboxylate
CID 59224138
1-tert-Butyl 3-methyl 5-[(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
CID 59356583

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate (CID 11395541) is 1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate is COC(=O)[C@H]1C[C@@H](NC(=O)OCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate?
The InChIKey is ABJQSJPDHWUKRP-UONOGXRCSA-N. The full InChI is InChI=1S/C18H34N2O6Si/c1-18(2,3)26-17(23)20-11-13(15(21)24-4)10-14(12-20)19-16(22)25-8-9-27(5,6)7/h13-14H,8-12H2,1-7H3,(H,19,22)/t13-,14+/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate has a molecular weight of 402.56 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3S,5R)-5-(2-trimethylsilylethoxycarbonylamino)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 11395541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).