1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate

C26H34N2O4 — CID 118473892

IUPAC1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O4/c1-26(2,3)32-25(30)28-16-15-22(17-23(28)24(29)31-4)27(18-20-11-7-5-8-12-20)19-21-13-9-6-10-14-21/h5-14,22-23H,15-19H2,1-4H3/t22-,23+/m0/s1
InChIKeyILVVPUZTPMMPKS-XZOQPEGZSA-N
MW438.57 g/mol
LogP4.63
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate (PubChem CID 118473892) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
PubChem CID118473892
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O4/c1-26(2,3)32-25(30)28-16-15-22(17-23(28)24(29)31-4)27(18-20-11-7-5-8-12-20)19-21-13-9-6-10-14-21/h5-14,22-23H,15-19H2,1-4H3/t22-,23+/m0/s1
InChIKeyILVVPUZTPMMPKS-XZOQPEGZSA-N
XLogP4.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.63
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 (2S,4S)-4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate;chloromethane;methanol;methyl (2S,4S)-4-[benzyl(methyl)amino]piperidine-2-carboxylate
CID 158070109
1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 153383657
(2R,4S)-4-(dibenzylamino)-1-methoxycarbonylpiperidine-2-carboxylic acid
CID 175879442
tert-butyl 2-(dibenzylamino)piperidine-1-carboxylate
CID 175955351
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
CID 21032095
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoropiperidine-1,2-dicarboxylate
CID 154803641
1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
CID 172878152
2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate
CID 170539644

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate (CID 118473892) is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate is COC(=O)[C@H]1C[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate?
The InChIKey is ILVVPUZTPMMPKS-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-26(2,3)32-25(30)28-16-15-22(17-23(28)24(29)31-4)27(18-20-11-7-5-8-12-20)19-21-13-9-6-10-14-21/h5-14,22-23H,15-19H2,1-4H3/t22-,23+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate has a molecular weight of 438.57 g/mol, XLogP of 4.63, 6 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-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate is sourced from PubChem (CID 118473892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).