1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate

C21H32N2O4 — CID 153383657

IUPAC1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(N(C)Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O4/c1-6-26-19(24)18-14-17(22(5)15-16-10-8-7-9-11-16)12-13-23(18)20(25)27-21(2,3)4/h7-11,17-18H,6,12-15H2,1-5H3
InChIKeyZKGCREPATQQRPN-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.45
Rot. Bonds5

About 1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate (PubChem CID 153383657) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
PubChem CID153383657
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(N(C)Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O4/c1-6-26-19(24)18-14-17(22(5)15-16-10-8-7-9-11-16)12-13-23(18)20(25)27-21(2,3)4/h7-11,17-18H,6,12-15H2,1-5H3
InChIKeyZKGCREPATQQRPN-UHFFFAOYSA-N
XLogP3.45
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 123876021
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
CID 118473892
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate
CID 158070109
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
1-O-tert-butyl 2-O-ethyl 4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156522640
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate
CID 77265324
2-O-benzyl 1-O-tert-butyl (2R,4S)-4-azidopiperidine-1,2-dicarboxylate
CID 162366637
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;phenylmethanamine
CID 67241177

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate (CID 153383657) is 1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate is CCOC(=O)C1CC(N(C)Cc2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate?
The InChIKey is ZKGCREPATQQRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-6-26-19(24)18-14-17(22(5)15-16-10-8-7-9-11-16)12-13-23(18)20(25)27-21(2,3)4/h7-11,17-18H,6,12-15H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate has a molecular weight of 376.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 153383657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).