tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

C28H48N2O4Si — CID 54114153

IUPACtert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)C[C@H]1C(O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H48N2O4Si/c1-27(2,3)33-26(32)30-20-23(34-35(7,8)28(4,5)6)18-24(30)25(31)22-14-16-29(17-15-22)19-21-12-10-9-11-13-21/h9-13,22-25,31H,14-20H2,1-8H3/t23?,24-,25?/m0/s1
InChIKeyNJDYERVJLSXJRY-BQCMWAFGSA-N
MW504.79 g/mol
LogP5.66
Rot. Bonds6

About tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 54114153) has the molecular formula C28H48N2O4Si and a molecular weight of 504.79 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
PubChem CID54114153
Molecular FormulaC28H48N2O4Si
Molecular Weight504.79 g/mol
Exact Mass504.34
IUPAC Nametert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)C[C@H]1C(O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H48N2O4Si/c1-27(2,3)33-26(32)30-20-23(34-35(7,8)28(4,5)6)18-24(30)25(31)22-14-16-29(17-15-22)19-21-12-10-9-11-13-21/h9-13,22-25,31H,14-20H2,1-8H3/t23?,24-,25?/m0/s1
InChIKeyNJDYERVJLSXJRY-BQCMWAFGSA-N
XLogP5.66
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.79
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate
CID 59438617
(4R)-tert-butyl 4-(tert-butyldimethylsilyloxy)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66684243
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66689020
2-(3-Fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid
CID 66717792
tert-butyl (3R)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate
CID 70857052
tert-butyl (2RS,3RS,4SR)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate
CID 72299242
tert-butyl (2R,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 90920807
tert-butyl (2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 91159774
tert-butyl (4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate
CID 145541119
(4R)-3-benzyl-4-[(1S)-1-hydroxy-2-[(2R,4S,6S)-6-methoxy-6-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethyl]-1,3-oxazolidin-2-one
CID 11092579
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-hydroxybut-3-enyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 16215756
tert-butyl (2S,3S,4S,5R)-4-hydroxy-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate
CID 102179479

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (CID 54114153) is tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)C[C@H]1C(O)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The InChIKey is NJDYERVJLSXJRY-BQCMWAFGSA-N. The full InChI is InChI=1S/C28H48N2O4Si/c1-27(2,3)33-26(32)30-20-23(34-35(7,8)28(4,5)6)18-24(30)25(31)22-14-16-29(17-15-22)19-21-12-10-9-11-13-21/h9-13,22-25,31H,14-20H2,1-8H3/t23?,24-,25?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 504.79 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 54114153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).