1-O-tert-butyl 3-O-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate

C21H30N2O4 — CID 91016359

IUPAC1-O-tert-butyl 3-O-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC/C1=N\C(C)c1ccccc1
InChIInChI=1S/C21H30N2O4/c1-6-26-19(24)17-14-23(20(25)27-21(3,4)5)13-12-18(17)22-15(2)16-10-8-7-9-11-16/h7-11,15,17H,6,12-14H2,1-5H3/b22-18+
InChIKeyWNTXHGSTVZZAQU-RELWKKBWSA-N
MW374.48 g/mol
LogP4.01
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate (PubChem CID 91016359) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate
PubChem CID91016359
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name1-O-tert-butyl 3-O-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC/C1=N\C(C)c1ccccc1
InChIInChI=1S/C21H30N2O4/c1-6-26-19(24)17-14-23(20(25)27-21(3,4)5)13-12-18(17)22-15(2)16-10-8-7-9-11-16/h7-11,15,17H,6,12-14H2,1-5H3/b22-18+
InChIKeyWNTXHGSTVZZAQU-RELWKKBWSA-N
XLogP4.01
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.01
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-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate
CID 58021880
1-O-tert-butyl 3-O-ethyl 4-benzyliminopiperidine-1,3-dicarboxylate
CID 57258449
[(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium
CID 86307968
tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate
CID 59333761
ethyl 1-(4-tert-butylbenzoyl)-4-(2-phenylethylimino)piperidine-3-carboxylate
CID 91436094
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
1-O-tert-butyl 5-O-ethyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 10872460
tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
CID 98047446
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 4-(N-(2-ethoxy-2-oxoethyl)anilino)piperidine-1-carboxylate
CID 126511699
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-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate (CID 91016359) is 1-O-tert-butyl 3-O-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC/C1=N\C(C)c1ccccc1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate?
The InChIKey is WNTXHGSTVZZAQU-RELWKKBWSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-6-26-19(24)17-14-23(20(25)27-21(3,4)5)13-12-18(17)22-15(2)16-10-8-7-9-11-16/h7-11,15,17H,6,12-14H2,1-5H3/b22-18+.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.01, 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-(1-phenylethylimino)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 91016359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).