tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine

C29H62N6O2 — CID 158690860

IUPACtert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine
SMILESCC(C)N1CCN(C(=O)OC(C)(C)C)CC1.CC(C)N1CCN(C(C)C)CC1.CC(C)N1CCNCC1
InChIInChI=1S/C12H24N2O2.C10H22N2.C7H16N2/c1-10(2)13-6-8-14(9-7-13)11(15)16-12(3,4)5;1-9(2)11-5-7-12(8-6-11)10(3)4;1-7(2)9-5-3-8-4-6-9/h10H,6-9H2,1-5H3;9-10H,5-8H2,1-4H3;7-8H,3-6H2,1-2H3
InChIKeyIGIGJWXOBUJLBC-UHFFFAOYSA-N
MW526.86 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine

tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine (PubChem CID 158690860) has the molecular formula C29H62N6O2 and a molecular weight of 526.86 g/mol. Its IUPAC name is tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine.

Molecular Properties

Compound Nametert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine
PubChem CID158690860
Molecular FormulaC29H62N6O2
Molecular Weight526.86 g/mol
Exact Mass526.49
IUPAC Nametert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine
SMILESCC(C)N1CCN(C(=O)OC(C)(C)C)CC1.CC(C)N1CCN(C(C)C)CC1.CC(C)N1CCNCC1
InChIInChI=1S/C12H24N2O2.C10H22N2.C7H16N2/c1-10(2)13-6-8-14(9-7-13)11(15)16-12(3,4)5;1-9(2)11-5-7-12(8-6-11)10(3)4;1-7(2)9-5-3-8-4-6-9/h10H,6-9H2,1-5H3;9-10H,5-8H2,1-4H3;7-8H,3-6H2,1-2H3
InChIKeyIGIGJWXOBUJLBC-UHFFFAOYSA-N
XLogP3.67
TPSA54.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.86
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[2-(piperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 19420472
Tert-butyl 2,5-diazabicyclo(2.2.2)octane-2-carboxylate
CID 56973608
Tert-butyl 4-[4-(piperazin-1-yl)butyl]piperazine-1-carboxylate
CID 155937636
Tert-butyl 4-[2-(4-piperidin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 19602721
(1S,4S)-tert-Butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate hydrochloride
CID 45789462
tert-Butyl (1S,4S)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 45789463
CID 66735026
CID 66735026
1-(2-(Tert-butoxycarbonylamino)ethyl)-4-aza-1-azonia-bicyclo[2.2.2]octane bromide
CID 67235308
tert-butyl N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
CID 67235309
Tert-butyl 4-(4-piperazin-1-ylpentan-2-yl)piperazine-1-carboxylate
CID 68402615
tert-butyl (1S)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 68771082
Tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate hydrochloride
CID 69444582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine?
The IUPAC name of tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine (CID 158690860) is tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine.
What is the SMILES notation for tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine?
The canonical SMILES for tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine is CC(C)N1CCN(C(=O)OC(C)(C)C)CC1.CC(C)N1CCN(C(C)C)CC1.CC(C)N1CCNCC1.
What is the InChIKey of tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine?
The InChIKey is IGIGJWXOBUJLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2.C10H22N2.C7H16N2/c1-10(2)13-6-8-14(9-7-13)11(15)16-12(3,4)5;1-9(2)11-5-7-12(8-6-11)10(3)4;1-7(2)9-5-3-8-4-6-9/h10H,6-9H2,1-5H3;9-10H,5-8H2,1-4H3;7-8H,3-6H2,1-2H3.
What are the key properties of tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine?
tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine has a molecular weight of 526.86 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine is sourced from PubChem (CID 158690860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).