tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;(3S)-1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethyl 4-tert-butylpiperazine-1-carboxylate;1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine

C68H140N10O5 — CID 158453951

IUPACtert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;(3S)-1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethyl 4-tert-butylpiperazine-1-carboxylate;1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine
SMILESCC(C)(C)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(C(C)(C)C)CC1.CC(C)(C)OCCCN1CCCCC1.CCOC(=O)N1CCN(C(C)(C)C)CC1.CN1CCC(N2CCN(C(C)(C)C)CC2)CC1.C[C@H]1CCN(C(C)(C)C)C1
InChIInChI=1S/C14H29N3.C13H26N2O2.C12H25NO.C11H22N2O2.2C9H19N/c1-14(2,3)17-11-9-16(10-12-17)13-5-7-15(4)8-6-13;1-12(2,3)15-9-7-14(8-10-15)11(16)17-13(4,5)6;1-12(2,3)14-11-7-10-13-8-5-4-6-9-13;1-5-15-10(14)12-6-8-13(9-7-12)11(2,3)4;1-8-5-6-10(7-8)9(2,3)4;1-9(2,3)10-7-5-4-6-8-10/h13H,5-12H2,1-4H3;7-10H2,1-6H3;4-11H2,1-3H3;5-9H2,1-4H3;8H,5-7H2,1-4H3;4-8H2,1-3H3/t;;;;8-;/m....0./s1
InChIKeyHEIMLZDZLYPYJK-KRZYEJFUSA-N
MW1177.93 g/mol
LogP12.47
Rot. Bonds6

About tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;(3S)-1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethyl 4-tert-butylpiperazine-1-carboxylate;1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine

tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;(3S)-1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethyl 4-tert-butylpiperazine-1-carboxylate;1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine (PubChem CID 158453951) has the molecular formula C68H140N10O5 and a molecular weight of 1177.93 g/mol. Its IUPAC name is tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;(3S)-1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethyl 4-tert-butylpiperazine-1-carboxylate;1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine.

Molecular Properties

Compound Nametert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;(3S)-1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethyl 4-tert-butylpiperazine-1-carboxylate;1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine
PubChem CID158453951
Molecular FormulaC68H140N10O5
Molecular Weight1177.93 g/mol
Exact Mass1177.10
IUPAC Nametert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;(3S)-1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethyl 4-tert-butylpiperazine-1-carboxylate;1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine
SMILESCC(C)(C)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(C(C)(C)C)CC1.CC(C)(C)OCCCN1CCCCC1.CCOC(=O)N1CCN(C(C)(C)C)CC1.CN1CCC(N2CCN(C(C)(C)C)CC2)CC1.C[C@H]1CCN(C(C)(C)C)C1
InChIInChI=1S/C14H29N3.C13H26N2O2.C12H25NO.C11H22N2O2.2C9H19N/c1-14(2,3)17-11-9-16(10-12-17)13-5-7-15(4)8-6-13;1-12(2,3)15-9-7-14(8-10-15)11(16)17-13(4,5)6;1-12(2,3)14-11-7-10-13-8-5-4-6-9-13;1-5-15-10(14)12-6-8-13(9-7-12)11(2,3)4;1-8-5-6-10(7-8)9(2,3)4;1-9(2,3)10-7-5-4-6-8-10/h13H,5-12H2,1-4H3;7-10H2,1-6H3;4-11H2,1-3H3;5-9H2,1-4H3;8H,5-7H2,1-4H3;4-8H2,1-3H3/t;;;;8-;/m....0./s1
InChIKeyHEIMLZDZLYPYJK-KRZYEJFUSA-N
XLogP12.47
TPSA94.23 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.93
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;(3S)-1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethyl 4-tert-butylpiperazine-1-carboxylate;1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;(3S)-1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethyl 4-tert-butylpiperazine-1-carboxylate;1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine?
The IUPAC name of tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;(3S)-1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethyl 4-tert-butylpiperazine-1-carboxylate;1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine (CID 158453951) is tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;(3S)-1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethyl 4-tert-butylpiperazine-1-carboxylate;1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine.
What is the SMILES notation for tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;(3S)-1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethyl 4-tert-butylpiperazine-1-carboxylate;1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine?
The canonical SMILES for tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;(3S)-1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethyl 4-tert-butylpiperazine-1-carboxylate;1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine is CC(C)(C)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(C(C)(C)C)CC1.CC(C)(C)OCCCN1CCCCC1.CCOC(=O)N1CCN(C(C)(C)C)CC1.CN1CCC(N2CCN(C(C)(C)C)CC2)CC1.C[C@H]1CCN(C(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;(3S)-1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethyl 4-tert-butylpiperazine-1-carboxylate;1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine?
The InChIKey is HEIMLZDZLYPYJK-KRZYEJFUSA-N. The full InChI is InChI=1S/C14H29N3.C13H26N2O2.C12H25NO.C11H22N2O2.2C9H19N/c1-14(2,3)17-11-9-16(10-12-17)13-5-7-15(4)8-6-13;1-12(2,3)15-9-7-14(8-10-15)11(16)17-13(4,5)6;1-12(2,3)14-11-7-10-13-8-5-4-6-9-13;1-5-15-10(14)12-6-8-13(9-7-12)11(2,3)4;1-8-5-6-10(7-8)9(2,3)4;1-9(2,3)10-7-5-4-6-8-10/h13H,5-12H2,1-4H3;7-10H2,1-6H3;4-11H2,1-3H3;5-9H2,1-4H3;8H,5-7H2,1-4H3;4-8H2,1-3H3/t;;;;8-;/m....0./s1.
What are the key properties of tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;(3S)-1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethyl 4-tert-butylpiperazine-1-carboxylate;1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine?
tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;(3S)-1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethyl 4-tert-butylpiperazine-1-carboxylate;1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine has a molecular weight of 1177.93 g/mol, XLogP of 12.47, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-(1-methylpiperidin-4-yl)piperazine;(3S)-1-tert-butyl-3-methylpyrrolidine;1-tert-butylpiperidine;ethyl 4-tert-butylpiperazine-1-carboxylate;1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine is sourced from PubChem (CID 158453951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).