tert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one

C28H52N6O7 — CID 160701019

IUPACtert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one
SMILESCC(C)(C)OC(=O)N1CCNC(=O)C1.CCCN1CCN(C(=O)OC(C)(C)C)CC1=O.CCCN1CCNCC1=O
InChIInChI=1S/C12H22N2O3.C9H16N2O3.C7H14N2O/c1-5-6-13-7-8-14(9-10(13)15)11(16)17-12(2,3)4;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;1-2-4-9-5-3-8-6-7(9)10/h5-9H2,1-4H3;4-6H2,1-3H3,(H,10,12);8H,2-6H2,1H3
InChIKeyRQPPCGSUOPFODL-UHFFFAOYSA-N
MW584.76 g/mol
LogP1.66
Rot. Bonds4

About tert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one

tert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one (PubChem CID 160701019) has the molecular formula C28H52N6O7 and a molecular weight of 584.76 g/mol. Its IUPAC name is tert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one.

Molecular Properties

Compound Nametert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one
PubChem CID160701019
Molecular FormulaC28H52N6O7
Molecular Weight584.76 g/mol
Exact Mass584.39
IUPAC Nametert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one
SMILESCC(C)(C)OC(=O)N1CCNC(=O)C1.CCCN1CCN(C(=O)OC(C)(C)C)CC1=O.CCCN1CCNCC1=O
InChIInChI=1S/C12H22N2O3.C9H16N2O3.C7H14N2O/c1-5-6-13-7-8-14(9-10(13)15)11(16)17-12(2,3)4;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;1-2-4-9-5-3-8-6-7(9)10/h5-9H2,1-4H3;4-6H2,1-3H3,(H,10,12);8H,2-6H2,1H3
InChIKeyRQPPCGSUOPFODL-UHFFFAOYSA-N
XLogP1.66
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.76
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[4-(piperazin-1-yl)butyl]piperazine-1-carboxylate
CID 155937636
tert-butyl (2R)-4-tert-butyl-2-(piperazine-1-carbonyl)piperazine-1-carboxylate
CID 59370250
tert-butyl N-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 398092
tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxo-3-piperidin-1-ylpropan-2-yl]carbamate
CID 23540252
tert-Butyl (2R)-4-isopropyl-2-(piperazin-1-ylcarbonyl)piperazine-1-carboxylate
CID 57656692
[(2-Methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate
CID 58734961
Tert-butyl 4-[2-[4-[2-[(2-aminoacetyl)amino]acetyl]piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 58734979
Tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 58735716
(+/-)-[2-[1,4']Bipiperidinyl-1'-yl-2-oxo-1-(4-oxo-piperidin-1-ylmethyl)-ethyl]-carbamic acid tert-butyl ester
CID 58864249
Tert-butyl 4-{2-[ethyl(piperidin-4-yl)amino]-2-oxoethyl}piperazine-1-carboxylate
CID 59780687
CID 66735026
CID 66735026
Tert-butyl 4-[2-[(2-aminoacetyl)amino]acetyl]piperazine-1-carboxylate
CID 68493050

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one?
The IUPAC name of tert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one (CID 160701019) is tert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one.
What is the SMILES notation for tert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one?
The canonical SMILES for tert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one is CC(C)(C)OC(=O)N1CCNC(=O)C1.CCCN1CCN(C(=O)OC(C)(C)C)CC1=O.CCCN1CCNCC1=O.
What is the InChIKey of tert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one?
The InChIKey is RQPPCGSUOPFODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3.C9H16N2O3.C7H14N2O/c1-5-6-13-7-8-14(9-10(13)15)11(16)17-12(2,3)4;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;1-2-4-9-5-3-8-6-7(9)10/h5-9H2,1-4H3;4-6H2,1-3H3,(H,10,12);8H,2-6H2,1H3.
What are the key properties of tert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one?
tert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one has a molecular weight of 584.76 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one is sourced from PubChem (CID 160701019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).