tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol

C44H89N9O9 — CID 159364933

IUPACtert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCN(CCO)CC2)CC1.CO.OCCN1CCN(C2CCNCC2)CC1.OCCN1CCNCC1
InChIInChI=1S/C16H31N3O3.C11H23N3O.C10H17NO3.C6H14N2O.CH4O/c1-16(2,3)22-15(21)19-6-4-14(5-7-19)18-10-8-17(9-11-18)12-13-20;15-10-9-13-5-7-14(8-6-13)11-1-3-12-4-2-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;9-6-5-8-3-1-7-2-4-8;1-2/h14,20H,4-13H2,1-3H3;11-12,15H,1-10H2;4-7H2,1-3H3;7,9H,1-6H2;2H,1H3
InChIKeyLIZVOHBCJKQIFU-UHFFFAOYSA-N
MW888.25 g/mol
LogP0.42
Rot. Bonds8

About tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol

tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol (PubChem CID 159364933) has the molecular formula C44H89N9O9 and a molecular weight of 888.25 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol
PubChem CID159364933
Molecular FormulaC44H89N9O9
Molecular Weight888.25 g/mol
Exact Mass887.68
IUPAC Nametert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCN(CCO)CC2)CC1.CO.OCCN1CCN(C2CCNCC2)CC1.OCCN1CCNCC1
InChIInChI=1S/C16H31N3O3.C11H23N3O.C10H17NO3.C6H14N2O.CH4O/c1-16(2,3)22-15(21)19-6-4-14(5-7-19)18-10-8-17(9-11-18)12-13-20;15-10-9-13-5-7-14(8-6-13)11-1-3-12-4-2-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;9-6-5-8-3-1-7-2-4-8;1-2/h14,20H,4-13H2,1-3H3;11-12,15H,1-10H2;4-7H2,1-3H3;7,9H,1-6H2;2H,1H3
InChIKeyLIZVOHBCJKQIFU-UHFFFAOYSA-N
XLogP0.42
TPSA197.33 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.25
LogP ≤ 50.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)piperazine
CID 157070202
tert-butyl N-(1-propan-2-ylpiperidin-3-yl)carbamate;tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;tert-butyl N-[(3S)-1-propan-2-ylpiperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-propan-2-ylpiperidin-3-yl]carbamate;1-propan-2-ylpiperidin-3-amine;1-propan-2-ylpiperidin-4-amine;(3S)-1-propan-2-ylpiperidin-3-amine;(3R)-1-propan-2-ylpiperidin-3-amine;1-propan-2-ylpiperidine
CID 157300271
1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-(4-tert-butylpiperazin-1-yl)ethanone;1-tert-butylpiperidin-4-ol;1-tert-butylpiperidin-4-one;4-(1-tert-butylpiperidin-4-yl)-2,6-dimethylmorpholine;1-(1-tert-butylpiperidin-4-yl)-4-methylpiperazine;4-(1-tert-butylpiperidin-4-yl)morpholine;1-(1-tert-butylpiperidin-4-yl)piperazine;2-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanol;1-(1-tert-butylpiperidin-4-yl)-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperazine
CID 157440951
Tert-butyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-methoxypiperidine;4-methoxy-1-piperidin-4-ylpiperidine
CID 157517180
tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate;(2R,6S)-1,2,6-trimethylpiperazine;(2R,6S)-1,2,6-trimethyl-4-piperidin-4-ylpiperazine
CID 157675088
Tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol
CID 158247662
Tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine
CID 158347217
tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride
CID 158365091
Tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine
CID 158473776
CID 158528574
CID 158528574
Tert-butyl 4-tert-butylpiperazine-1-carboxylate;4-tert-butylmorpholine;1-tert-butylpiperidine;2,6-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-4-propan-2-ylmorpholine;3-methyl-4-propan-2-ylmorpholine;1-propan-2-ylpiperazine
CID 158957433
Tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane
CID 159036237

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol?
The IUPAC name of tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol (CID 159364933) is tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol.
What is the SMILES notation for tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol?
The canonical SMILES for tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol is CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCN(CCO)CC2)CC1.CO.OCCN1CCN(C2CCNCC2)CC1.OCCN1CCNCC1.
What is the InChIKey of tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol?
The InChIKey is LIZVOHBCJKQIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3.C11H23N3O.C10H17NO3.C6H14N2O.CH4O/c1-16(2,3)22-15(21)19-6-4-14(5-7-19)18-10-8-17(9-11-18)12-13-20;15-10-9-13-5-7-14(8-6-13)11-1-3-12-4-2-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;9-6-5-8-3-1-7-2-4-8;1-2/h14,20H,4-13H2,1-3H3;11-12,15H,1-10H2;4-7H2,1-3H3;7,9H,1-6H2;2H,1H3.
What are the key properties of tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol?
tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol has a molecular weight of 888.25 g/mol, XLogP of 0.42, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol is sourced from PubChem (CID 159364933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).