1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate

C20H28N2O4 — CID 58021880

IUPAC1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC/C1=N\[C@H](C)c1ccccc1
InChIInChI=1S/C20H28N2O4/c1-14(15-9-7-6-8-10-15)21-17-11-12-22(13-16(17)18(23)25-5)19(24)26-20(2,3)4/h6-10,14,16H,11-13H2,1-5H3/b21-17+/t14-,16?/m1/s1
InChIKeyURLAZRGIOWDIGF-SZBYPFRWSA-N
MW360.45 g/mol
LogP3.62
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate (PubChem CID 58021880) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate
PubChem CID58021880
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC/C1=N\[C@H](C)c1ccccc1
InChIInChI=1S/C20H28N2O4/c1-14(15-9-7-6-8-10-15)21-17-11-12-22(13-16(17)18(23)25-5)19(24)26-20(2,3)4/h6-10,14,16H,11-13H2,1-5H3/b21-17+/t14-,16?/m1/s1
InChIKeyURLAZRGIOWDIGF-SZBYPFRWSA-N
XLogP3.62
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 3-O-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate
CID 91016359
1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate
CID 57258449
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[(1S)-1-phenylethyl]amino]piperidine-1,3-dicarboxylate
CID 58745527
tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate
CID 59333761
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate
CID 90461653
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid
CID 118136318
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate
CID 178079687

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate (CID 58021880) is 1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CC/C1=N\[C@H](C)c1ccccc1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate?
The InChIKey is URLAZRGIOWDIGF-SZBYPFRWSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-14(15-9-7-6-8-10-15)21-17-11-12-22(13-16(17)18(23)25-5)19(24)26-20(2,3)4/h6-10,14,16H,11-13H2,1-5H3/b21-17+/t14-,16?/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 58021880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).