tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate

C22H43N3O5 — CID 159729960

IUPACtert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(CCCO)CC1
InChIInChI=1S/C12H24N2O3.C10H19NO2/c1-12(2,3)17-11(16)14-8-6-13(7-9-14)5-4-10-15;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h15H,4-10H2,1-3H3;4-8H2,1-3H3
InChIKeyNBCOZRXXEWZNJQ-UHFFFAOYSA-N
MW429.60 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate

tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate (PubChem CID 159729960) has the molecular formula C22H43N3O5 and a molecular weight of 429.60 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate
PubChem CID159729960
Molecular FormulaC22H43N3O5
Molecular Weight429.60 g/mol
Exact Mass429.32
IUPAC Nametert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(CCCO)CC1
InChIInChI=1S/C12H24N2O3.C10H19NO2/c1-12(2,3)17-11(16)14-8-6-13(7-9-14)5-4-10-15;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h15H,4-10H2,1-3H3;4-8H2,1-3H3
InChIKeyNBCOZRXXEWZNJQ-UHFFFAOYSA-N
XLogP3.33
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 4-((4-hydroxypiperidin-1-yl)methyl)piperidine-1-carboxylate
CID 135396421
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 159549927
Ethyl 4-[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)-1-piperazinyl]-1-piperidinecarboxylate
CID 45197041
tert-Butyl 4-hydroxy-[1,4'-bipiperidine]-1'-carboxylate
CID 9835508
Tert-butyl 4-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pentyl]piperazine-1-carboxylate
CID 57665794
Tert-butyl 4-hydroxy-4-((4-methylpiperazin-1-yl)methyl)piperidine-1-carboxylate
CID 58393373
Tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 66998964
Tert-butyl 3-hydroxy-2-methyl-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate
CID 66999459
Tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-3-oxopiperazine-1-carboxylate
CID 66999518
Ethyl 4-hydroxypiperidine-1-carboxylate;ethyl 4-methoxypiperidine-1-carboxylate
CID 68720526
4-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid
CID 69055359
ditert-butyl 2-[(2S)-2-hydroxypropyl]piperazine-1,4-dicarboxylate
CID 69209756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate (CID 159729960) is tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(CCCO)CC1.
What is the InChIKey of tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate?
The InChIKey is NBCOZRXXEWZNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3.C10H19NO2/c1-12(2,3)17-11(16)14-8-6-13(7-9-14)5-4-10-15;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h15H,4-10H2,1-3H3;4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate?
tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate has a molecular weight of 429.60 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate is sourced from PubChem (CID 159729960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).