tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butyl-4-(trifluoromethyl)piperazine

C47H98F3N9O3 — CID 167710113

IUPACtert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butyl-4-(trifluoromethyl)piperazine
SMILESCC(C)(C)N1CCN(C(F)(F)F)CC1.CC(C)(C)N1CCNCC1.CC(C)(C)N1CCOCC1.CC(C)(C)OC(=O)N1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H26N2O2.C9H17F3N2.C9H20N2.C8H18N2.C8H17NO/c1-12(2,3)15-9-7-14(8-10-15)11(16)17-13(4,5)6;1-8(2,3)13-4-6-14(7-5-13)9(10,11)12;1-9(2,3)11-7-5-10(4)6-8-11;1-8(2,3)10-6-4-9-5-7-10;1-8(2,3)9-4-6-10-7-5-9/h7-10H2,1-6H3;4-7H2,1-3H3;5-8H2,1-4H3;9H,4-7H2,1-3H3;4-7H2,1-3H3
InChIKeyZRVCCKSIIPFXFU-UHFFFAOYSA-N
MW894.35 g/mol
LogP7.10
Rot. Bonds

About tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butyl-4-(trifluoromethyl)piperazine

tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butyl-4-(trifluoromethyl)piperazine (PubChem CID 167710113) has the molecular formula C47H98F3N9O3 and a molecular weight of 894.35 g/mol. Its IUPAC name is tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butyl-4-(trifluoromethyl)piperazine.

Molecular Properties

Compound Nametert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butyl-4-(trifluoromethyl)piperazine
PubChem CID167710113
Molecular FormulaC47H98F3N9O3
Molecular Weight894.35 g/mol
Exact Mass893.77
IUPAC Nametert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butyl-4-(trifluoromethyl)piperazine
SMILESCC(C)(C)N1CCN(C(F)(F)F)CC1.CC(C)(C)N1CCNCC1.CC(C)(C)N1CCOCC1.CC(C)(C)OC(=O)N1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H26N2O2.C9H17F3N2.C9H20N2.C8H18N2.C8H17NO/c1-12(2,3)15-9-7-14(8-10-15)11(16)17-13(4,5)6;1-8(2,3)13-4-6-14(7-5-13)9(10,11)12;1-9(2,3)11-7-5-10(4)6-8-11;1-8(2,3)10-6-4-9-5-7-10;1-8(2,3)9-4-6-10-7-5-9/h7-10H2,1-6H3;4-7H2,1-3H3;5-8H2,1-4H3;9H,4-7H2,1-3H3;4-7H2,1-3H3
InChIKeyZRVCCKSIIPFXFU-UHFFFAOYSA-N
XLogP7.10
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.35
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-(2-morpholin-4-ylethyl)carbamate;tert-butyl N-(2-morpholin-4-ylethyl)carbamate;N-methyl-2-morpholin-4-ylethanamine;2-morpholin-4-ylethanamine;2,2,2-trifluoroacetic acid
CID 157136200
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-(2-morpholin-4-ylethyl)-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-(2-morpholin-4-ylethyl)piperazin-2-one
CID 161590560
Tert-butyl 4-(2-morpholin-4-ylethyl)-3-oxopiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-morpholin-4-ylethyl)piperazin-2-one
CID 161948695
Tert-butyl 4-(2-propan-2-yloxyethyl)piperazine-1-carboxylate;1,2-dimethyl-4-(2-propan-2-yloxyethyl)piperazine;1-ethyl-4-(2-propan-2-yloxyethyl)piperazine;1-methyl-4-(2-propan-2-yloxyethyl)piperazine;4-(2-propan-2-yloxyethyl)morpholine;1-(2-propan-2-yloxyethyl)piperazine;1-propan-2-yl-4-(2-propan-2-yloxyethyl)piperazine;1,2,6-trimethyl-4-(2-propan-2-yloxyethyl)piperazine
CID 162030896

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butyl-4-(trifluoromethyl)piperazine?
The IUPAC name of tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butyl-4-(trifluoromethyl)piperazine (CID 167710113) is tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butyl-4-(trifluoromethyl)piperazine.
What is the SMILES notation for tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butyl-4-(trifluoromethyl)piperazine?
The canonical SMILES for tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butyl-4-(trifluoromethyl)piperazine is CC(C)(C)N1CCN(C(F)(F)F)CC1.CC(C)(C)N1CCNCC1.CC(C)(C)N1CCOCC1.CC(C)(C)OC(=O)N1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butyl-4-(trifluoromethyl)piperazine?
The InChIKey is ZRVCCKSIIPFXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2.C9H17F3N2.C9H20N2.C8H18N2.C8H17NO/c1-12(2,3)15-9-7-14(8-10-15)11(16)17-13(4,5)6;1-8(2,3)13-4-6-14(7-5-13)9(10,11)12;1-9(2,3)11-7-5-10(4)6-8-11;1-8(2,3)10-6-4-9-5-7-10;1-8(2,3)9-4-6-10-7-5-9/h7-10H2,1-6H3;4-7H2,1-3H3;5-8H2,1-4H3;9H,4-7H2,1-3H3;4-7H2,1-3H3.
What are the key properties of tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butyl-4-(trifluoromethyl)piperazine?
tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butyl-4-(trifluoromethyl)piperazine has a molecular weight of 894.35 g/mol, XLogP of 7.10, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;1-tert-butylpiperazine;1-tert-butyl-4-(trifluoromethyl)piperazine is sourced from PubChem (CID 167710113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).