tert-butyl 2-(3-hydroxypropyl)piperidine-1-carboxylate;3-piperidin-2-ylpropan-1-ol

C21H42N2O4 — CID 158014908

IUPACtert-butyl 2-(3-hydroxypropyl)piperidine-1-carboxylate;3-piperidin-2-ylpropan-1-ol
SMILESCC(C)(C)OC(=O)N1CCCCC1CCCO.OCCCC1CCCCN1
InChIInChI=1S/C13H25NO3.C8H17NO/c1-13(2,3)17-12(16)14-9-5-4-7-11(14)8-6-10-15;10-7-3-5-8-4-1-2-6-9-8/h11,15H,4-10H2,1-3H3;8-10H,1-7H2
InChIKeyFFIJOUAYXPOUCU-UHFFFAOYSA-N
MW386.58 g/mol
LogP3.45
Rot. Bonds6

About tert-butyl 2-(3-hydroxypropyl)piperidine-1-carboxylate;3-piperidin-2-ylpropan-1-ol

tert-butyl 2-(3-hydroxypropyl)piperidine-1-carboxylate;3-piperidin-2-ylpropan-1-ol (PubChem CID 158014908) has the molecular formula C21H42N2O4 and a molecular weight of 386.58 g/mol. Its IUPAC name is tert-butyl 2-(3-hydroxypropyl)piperidine-1-carboxylate;3-piperidin-2-ylpropan-1-ol.

Molecular Properties

Compound Nametert-butyl 2-(3-hydroxypropyl)piperidine-1-carboxylate;3-piperidin-2-ylpropan-1-ol
PubChem CID158014908
Molecular FormulaC21H42N2O4
Molecular Weight386.58 g/mol
Exact Mass386.31
IUPAC Nametert-butyl 2-(3-hydroxypropyl)piperidine-1-carboxylate;3-piperidin-2-ylpropan-1-ol
SMILESCC(C)(C)OC(=O)N1CCCCC1CCCO.OCCCC1CCCCN1
InChIInChI=1S/C13H25NO3.C8H17NO/c1-13(2,3)17-12(16)14-9-5-4-7-11(14)8-6-10-15;10-7-3-5-8-4-1-2-6-9-8/h11,15H,4-10H2,1-3H3;8-10H,1-7H2
InChIKeyFFIJOUAYXPOUCU-UHFFFAOYSA-N
XLogP3.45
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid
CID 160536655
tert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate
CID 134835812
Tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;2-piperidin-2-ylacetonitrile;hydrochloride
CID 68848035
2-(2-Hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 68920473
tert-butyl N-[10-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]decan-4-yl]carbamate
CID 87487442
tert-butyl N-[1-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pentyl]-N-piperidin-4-ylcarbamate
CID 91066901
[4-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-methylbutan-2-yl] (2S,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 132263133
tert-butyl 4-[[(2S)-2-(hydroxymethyl)cyclohexyl]methylamino]piperidine-1-carboxylate
CID 143856910
tert-butyl 4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methylamino]piperidine-1-carboxylate
CID 143856914
tert-butyl 4-[[(1S,2R)-2-(2-hydroxyethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 143856931
Tert-butyl 2-(methylaminomethyl)piperidine-1-carboxylate;7-(methylamino)heptan-1-ol
CID 153328822
tert-butyl N-[1-(8-hydroxyoctyl)piperidin-4-yl]carbamate
CID 156865859

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-hydroxypropyl)piperidine-1-carboxylate;3-piperidin-2-ylpropan-1-ol?
The IUPAC name of tert-butyl 2-(3-hydroxypropyl)piperidine-1-carboxylate;3-piperidin-2-ylpropan-1-ol (CID 158014908) is tert-butyl 2-(3-hydroxypropyl)piperidine-1-carboxylate;3-piperidin-2-ylpropan-1-ol.
What is the SMILES notation for tert-butyl 2-(3-hydroxypropyl)piperidine-1-carboxylate;3-piperidin-2-ylpropan-1-ol?
The canonical SMILES for tert-butyl 2-(3-hydroxypropyl)piperidine-1-carboxylate;3-piperidin-2-ylpropan-1-ol is CC(C)(C)OC(=O)N1CCCCC1CCCO.OCCCC1CCCCN1.
What is the InChIKey of tert-butyl 2-(3-hydroxypropyl)piperidine-1-carboxylate;3-piperidin-2-ylpropan-1-ol?
The InChIKey is FFIJOUAYXPOUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3.C8H17NO/c1-13(2,3)17-12(16)14-9-5-4-7-11(14)8-6-10-15;10-7-3-5-8-4-1-2-6-9-8/h11,15H,4-10H2,1-3H3;8-10H,1-7H2.
What are the key properties of tert-butyl 2-(3-hydroxypropyl)piperidine-1-carboxylate;3-piperidin-2-ylpropan-1-ol?
tert-butyl 2-(3-hydroxypropyl)piperidine-1-carboxylate;3-piperidin-2-ylpropan-1-ol has a molecular weight of 386.58 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-hydroxypropyl)piperidine-1-carboxylate;3-piperidin-2-ylpropan-1-ol is sourced from PubChem (CID 158014908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).