tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate

C28H37NO5 — CID 101127168

IUPACtert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
SMILESC=C[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37NO5/c1-6-24-26(33-19-22-15-11-8-12-16-22)25(32-18-21-13-9-7-10-14-21)23(20-31-5)17-29(24)27(30)34-28(2,3)4/h6-16,23-26H,1,17-20H2,2-5H3/t23-,24-,25-,26-/m1/s1
InChIKeyPLBFZTXBIVDIKC-VEYUFSJPSA-N
MW467.61 g/mol
LogP5.23
Rot. Bonds9

About tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate

tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate (PubChem CID 101127168) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
PubChem CID101127168
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Nametert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
SMILESC=C[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37NO5/c1-6-24-26(33-19-22-15-11-8-12-16-22)25(32-18-21-13-9-7-10-14-21)23(20-31-5)17-29(24)27(30)34-28(2,3)4/h6-16,23-26H,1,17-20H2,2-5H3/t23-,24-,25-,26-/m1/s1
InChIKeyPLBFZTXBIVDIKC-VEYUFSJPSA-N
XLogP5.23
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethoxy)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 11352172
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
tert-butyl (2S,4R)-2-(2-methoxyacetyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 67422874
3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 20723877
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
CID 11731595
1-[(2R,3S,4R)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
CID 11731593
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate
CID 118366748
1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate
CID 58530036
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 140904839

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate (CID 101127168) is tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate is C=C[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COC)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate?
The InChIKey is PLBFZTXBIVDIKC-VEYUFSJPSA-N. The full InChI is InChI=1S/C28H37NO5/c1-6-24-26(33-19-22-15-11-8-12-16-22)25(32-18-21-13-9-7-10-14-21)23(20-31-5)17-29(24)27(30)34-28(2,3)4/h6-16,23-26H,1,17-20H2,2-5H3/t23-,24-,25-,26-/m1/s1.
What are the key properties of tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate?
tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate has a molecular weight of 467.61 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 101127168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).