1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate

C20H28N2O4 — CID 57258449

IUPAC1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC/C1=N\Cc1ccccc1
InChIInChI=1S/C20H28N2O4/c1-5-25-18(23)16-14-22(19(24)26-20(2,3)4)12-11-17(16)21-13-15-9-7-6-8-10-15/h6-10,16H,5,11-14H2,1-4H3/b21-17+
InChIKeyCHQZBMRJKYMWDT-HEHNFIMWSA-N
MW360.45 g/mol
LogP3.45
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate (PubChem CID 57258449) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate
PubChem CID57258449
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC/C1=N\Cc1ccccc1
InChIInChI=1S/C20H28N2O4/c1-5-25-18(23)16-14-22(19(24)26-20(2,3)4)12-11-17(16)21-13-15-9-7-6-8-10-15/h6-10,16H,5,11-14H2,1-4H3/b21-17+
InChIKeyCHQZBMRJKYMWDT-HEHNFIMWSA-N
XLogP3.45
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.45
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
ethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate
CID 91436094
1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate
CID 58021880
tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate
CID 59333761
3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate
CID 155171963
[(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium
CID 86307968
tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
CID 98047446
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate
CID 126455584
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate
CID 68542237
1-O-tert-butyl 5-O-ethyl 4-oxoazocane-1,5-dicarboxylate
CID 68944944
tert-butyl (3S,4R)-4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 91478771

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate (CID 57258449) is 1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC/C1=N\Cc1ccccc1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate?
The InChIKey is CHQZBMRJKYMWDT-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-5-25-18(23)16-14-22(19(24)26-20(2,3)4)12-11-17(16)21-13-15-9-7-6-8-10-15/h6-10,16H,5,11-14H2,1-4H3/b21-17+.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.45, 4 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-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 57258449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).