1-acetylpiperidin-4-one;tert-butyl 4-[(1-acetylpiperidin-4-yl)amino]piperazine-1-carboxylate;tert-butyl 4-aminopiperazine-1-carboxylate

C32H60N8O7 — CID 157316988

IUPAC1-acetylpiperidin-4-one;tert-butyl 4-[(1-acetylpiperidin-4-yl)amino]piperazine-1-carboxylate;tert-butyl 4-aminopiperazine-1-carboxylate
SMILESCC(=O)N1CCC(=O)CC1.CC(=O)N1CCC(NN2CCN(C(=O)OC(C)(C)C)CC2)CC1.CC(C)(C)OC(=O)N1CCN(N)CC1
InChIInChI=1S/C16H30N4O3.C9H19N3O2.C7H11NO2/c1-13(21)18-7-5-14(6-8-18)17-20-11-9-19(10-12-20)15(22)23-16(2,3)4;1-9(2,3)14-8(13)11-4-6-12(10)7-5-11;1-6(9)8-4-2-7(10)3-5-8/h14,17H,5-12H2,1-4H3;4-7,10H2,1-3H3;2-5H2,1H3
InChIKeyBDSFDLYTQYIUHT-UHFFFAOYSA-N
MW668.88 g/mol
LogP1.67
Rot. Bonds2

About 1-acetylpiperidin-4-one;tert-butyl 4-[(1-acetylpiperidin-4-yl)amino]piperazine-1-carboxylate;tert-butyl 4-aminopiperazine-1-carboxylate

1-acetylpiperidin-4-one;tert-butyl 4-[(1-acetylpiperidin-4-yl)amino]piperazine-1-carboxylate;tert-butyl 4-aminopiperazine-1-carboxylate (PubChem CID 157316988) has the molecular formula C32H60N8O7 and a molecular weight of 668.88 g/mol. Its IUPAC name is 1-acetylpiperidin-4-one;tert-butyl 4-[(1-acetylpiperidin-4-yl)amino]piperazine-1-carboxylate;tert-butyl 4-aminopiperazine-1-carboxylate.

Molecular Properties

Compound Name1-acetylpiperidin-4-one;tert-butyl 4-[(1-acetylpiperidin-4-yl)amino]piperazine-1-carboxylate;tert-butyl 4-aminopiperazine-1-carboxylate
PubChem CID157316988
Molecular FormulaC32H60N8O7
Molecular Weight668.88 g/mol
Exact Mass668.46
IUPAC Name1-acetylpiperidin-4-one;tert-butyl 4-[(1-acetylpiperidin-4-yl)amino]piperazine-1-carboxylate;tert-butyl 4-aminopiperazine-1-carboxylate
SMILESCC(=O)N1CCC(=O)CC1.CC(=O)N1CCC(NN2CCN(C(=O)OC(C)(C)C)CC2)CC1.CC(C)(C)OC(=O)N1CCN(N)CC1
InChIInChI=1S/C16H30N4O3.C9H19N3O2.C7H11NO2/c1-13(21)18-7-5-14(6-8-18)17-20-11-9-19(10-12-20)15(22)23-16(2,3)4;1-9(2,3)14-8(13)11-4-6-12(10)7-5-11;1-6(9)8-4-2-7(10)3-5-8/h14,17H,5-12H2,1-4H3;4-7,10H2,1-3H3;2-5H2,1H3
InChIKeyBDSFDLYTQYIUHT-UHFFFAOYSA-N
XLogP1.67
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 4-(4-acetylpiperazine-1-carbonyl)piperazine-1-carboxylate
CID 20716162
tert-butyl 3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 76644324
1-acetylpiperidin-4-one;ethane
CID 91328133
tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate
CID 124523417
tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride
CID 133062275
tert-butyl 4-[(Z)-1-aminoprop-1-en-2-yl]piperazine-1-carboxylate;ethane
CID 123541126
1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
CID 97032423
tert-butyl 4-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 43652189
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 4-[2-(methylamino)propan-2-yl]piperidine-1-carboxylate
CID 84708894

Frequently Asked Questions

What is the IUPAC name of 1-acetylpiperidin-4-one;tert-butyl 4-[(1-acetylpiperidin-4-yl)amino]piperazine-1-carboxylate;tert-butyl 4-aminopiperazine-1-carboxylate?
The IUPAC name of 1-acetylpiperidin-4-one;tert-butyl 4-[(1-acetylpiperidin-4-yl)amino]piperazine-1-carboxylate;tert-butyl 4-aminopiperazine-1-carboxylate (CID 157316988) is 1-acetylpiperidin-4-one;tert-butyl 4-[(1-acetylpiperidin-4-yl)amino]piperazine-1-carboxylate;tert-butyl 4-aminopiperazine-1-carboxylate.
What is the SMILES notation for 1-acetylpiperidin-4-one;tert-butyl 4-[(1-acetylpiperidin-4-yl)amino]piperazine-1-carboxylate;tert-butyl 4-aminopiperazine-1-carboxylate?
The canonical SMILES for 1-acetylpiperidin-4-one;tert-butyl 4-[(1-acetylpiperidin-4-yl)amino]piperazine-1-carboxylate;tert-butyl 4-aminopiperazine-1-carboxylate is CC(=O)N1CCC(=O)CC1.CC(=O)N1CCC(NN2CCN(C(=O)OC(C)(C)C)CC2)CC1.CC(C)(C)OC(=O)N1CCN(N)CC1.
What is the InChIKey of 1-acetylpiperidin-4-one;tert-butyl 4-[(1-acetylpiperidin-4-yl)amino]piperazine-1-carboxylate;tert-butyl 4-aminopiperazine-1-carboxylate?
The InChIKey is BDSFDLYTQYIUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3.C9H19N3O2.C7H11NO2/c1-13(21)18-7-5-14(6-8-18)17-20-11-9-19(10-12-20)15(22)23-16(2,3)4;1-9(2,3)14-8(13)11-4-6-12(10)7-5-11;1-6(9)8-4-2-7(10)3-5-8/h14,17H,5-12H2,1-4H3;4-7,10H2,1-3H3;2-5H2,1H3.
What are the key properties of 1-acetylpiperidin-4-one;tert-butyl 4-[(1-acetylpiperidin-4-yl)amino]piperazine-1-carboxylate;tert-butyl 4-aminopiperazine-1-carboxylate?
1-acetylpiperidin-4-one;tert-butyl 4-[(1-acetylpiperidin-4-yl)amino]piperazine-1-carboxylate;tert-butyl 4-aminopiperazine-1-carboxylate has a molecular weight of 668.88 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylpiperidin-4-one;tert-butyl 4-[(1-acetylpiperidin-4-yl)amino]piperazine-1-carboxylate;tert-butyl 4-aminopiperazine-1-carboxylate is sourced from PubChem (CID 157316988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).