tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

C29H46F12N4O7 — CID 161390819

IUPACtert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.CC1(NC(=O)OC(C)(C)C)CCNCC1.OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6N2O4.C11H22N2O2.C3H2F6O/c1-12(2,3)27-10(24)22-13(4)5-7-23(8-6-13)11(25)26-9(14(16,17)18)15(19,20)21;1-10(2,3)15-9(14)13-11(4)5-7-12-8-6-11;4-2(5,6)1(10)3(7,8)9/h9H,5-8H2,1-4H3,(H,22,24);12H,5-8H2,1-4H3,(H,13,14);1,10H
InChIKeyVSYQWZXCBDLTPC-UHFFFAOYSA-N
MW790.68 g/mol
LogP7.12
Rot. Bonds3

About tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (PubChem CID 161390819) has the molecular formula C29H46F12N4O7 and a molecular weight of 790.68 g/mol. Its IUPAC name is tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
PubChem CID161390819
Molecular FormulaC29H46F12N4O7
Molecular Weight790.68 g/mol
Exact Mass790.32
IUPAC Nametert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.CC1(NC(=O)OC(C)(C)C)CCNCC1.OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6N2O4.C11H22N2O2.C3H2F6O/c1-12(2,3)27-10(24)22-13(4)5-7-23(8-6-13)11(25)26-9(14(16,17)18)15(19,20)21;1-10(2,3)15-9(14)13-11(4)5-7-12-8-6-11;4-2(5,6)1(10)3(7,8)9/h9H,5-8H2,1-4H3,(H,22,24);12H,5-8H2,1-4H3,(H,13,14);1,10H
InChIKeyVSYQWZXCBDLTPC-UHFFFAOYSA-N
XLogP7.12
TPSA138.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.68
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 137524487
tert-butyl 1,8-diazaspiro[4.5]decane-1-carboxylate;1-O-tert-butyl 8-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1,8-diazaspiro[4.5]decane-1,8-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 157524599
tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate;methane;2,2,2-trifluoro-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride
CID 157829600
tert-butyl N-methyl-N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 158998920
tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;2-O-tert-butyl 7-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 159374961
Tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid
CID 160887590
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-amino-4-methylpiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 161303825
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-methyl-4-(methylamino)piperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 162239297
4-Fluoro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]piperidine-1-carboxylic acid
CID 174235625
Tert-butyl 4-[[1-methyl-4-(propan-2-yloxycarbonylamino)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 134435022
tert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol
CID 159330408
Tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;4-fluoro-4-(methoxymethyl)piperidine
CID 161392314

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (CID 161390819) is tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is CC1(NC(=O)OC(C)(C)C)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.CC1(NC(=O)OC(C)(C)C)CCNCC1.OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The InChIKey is VSYQWZXCBDLTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F6N2O4.C11H22N2O2.C3H2F6O/c1-12(2,3)27-10(24)22-13(4)5-7-23(8-6-13)11(25)26-9(14(16,17)18)15(19,20)21;1-10(2,3)15-9(14)13-11(4)5-7-12-8-6-11;4-2(5,6)1(10)3(7,8)9/h9H,5-8H2,1-4H3,(H,22,24);12H,5-8H2,1-4H3,(H,13,14);1,10H.
What are the key properties of tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate has a molecular weight of 790.68 g/mol, XLogP of 7.12, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 161390819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).