tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate

C25H34N2O3 — CID 167717614

IUPACtert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)CC(CN(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C25H34N2O3/c1-25(2,3)30-24(29)27-18-22(14-23(28)19-27)17-26(15-20-10-6-4-7-11-20)16-21-12-8-5-9-13-21/h4-13,22-23,28H,14-19H2,1-3H3
InChIKeyKRQNSXYQUOUWOV-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.31
Rot. Bonds6

About tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate

tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate (PubChem CID 167717614) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate
PubChem CID167717614
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Nametert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)CC(CN(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C25H34N2O3/c1-25(2,3)30-24(29)27-18-22(14-23(28)19-27)17-26(15-20-10-6-4-7-11-20)16-21-12-8-5-9-13-21/h4-13,22-23,28H,14-19H2,1-3H3
InChIKeyKRQNSXYQUOUWOV-UHFFFAOYSA-N
XLogP4.31
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 53415255
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CID 127263369
tert-butyl (3S,5S)-3-amino-5-hydroxypiperidine-1-carboxylate
CID 124510092
tert-butyl 3-amino-5-hydroxypiperidine-1-carboxylate
CID 83680140
tert-butyl (3S,5S)-3-hydroxy-5-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
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CID 135043490
tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate
CID 67272262
ditert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate
CID 11784922
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate (CID 167717614) is tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)CC(CN(Cc2ccccc2)Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate?
The InChIKey is KRQNSXYQUOUWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-25(2,3)30-24(29)27-18-22(14-23(28)19-27)17-26(15-20-10-6-4-7-11-20)16-21-12-8-5-9-13-21/h4-13,22-23,28H,14-19H2,1-3H3.
What are the key properties of tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate?
tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 167717614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).