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

C31H50F12N4O7 — CID 158998920

IUPACtert-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
SMILESCN(C(=O)OC(C)(C)C)C1(C)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.CN(C(=O)OC(C)(C)C)C1(C)CCNCC1.OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H24F6N2O4.C12H24N2O2.C3H2F6O/c1-13(2,3)28-11(25)23(5)14(4)6-8-24(9-7-14)12(26)27-10(15(17,18)19)16(20,21)22;1-11(2,3)16-10(15)14(5)12(4)6-8-13-9-7-12;4-2(5,6)1(10)3(7,8)9/h10H,6-9H2,1-5H3;13H,6-9H2,1-5H3;1,10H
InChIKeyJRCDTMHNFWBJHX-UHFFFAOYSA-N
MW818.74 g/mol
LogP7.80
Rot. Bonds3

About 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

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 (PubChem CID 158998920) has the molecular formula C31H50F12N4O7 and a molecular weight of 818.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158998920
Molecular FormulaC31H50F12N4O7
Molecular Weight818.74 g/mol
Exact Mass818.35
IUPAC Nametert-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
SMILESCN(C(=O)OC(C)(C)C)C1(C)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.CN(C(=O)OC(C)(C)C)C1(C)CCNCC1.OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H24F6N2O4.C12H24N2O2.C3H2F6O/c1-13(2,3)28-11(25)23(5)14(4)6-8-24(9-7-14)12(26)27-10(15(17,18)19)16(20,21)22;1-11(2,3)16-10(15)14(5)12(4)6-8-13-9-7-12;4-2(5,6)1(10)3(7,8)9/h10H,6-9H2,1-5H3;13H,6-9H2,1-5H3;1,10H
InChIKeyJRCDTMHNFWBJHX-UHFFFAOYSA-N
XLogP7.80
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.74
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 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 4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[4-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl]acetamide;hydrochloride
CID 159828934
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
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
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-[2-[[4-(trifluoromethyl)piperidin-4-yl]amino]ethyl]piperidine-1-carboxylate
CID 177321199
tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride
CID 158128885
Tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane
CID 158486235

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)OC(C)(C)C)C1(C)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.CN(C(=O)OC(C)(C)C)C1(C)CCNCC1.OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is JRCDTMHNFWBJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F6N2O4.C12H24N2O2.C3H2F6O/c1-13(2,3)28-11(25)23(5)14(4)6-8-24(9-7-14)12(26)27-10(15(17,18)19)16(20,21)22;1-11(2,3)16-10(15)14(5)12(4)6-8-13-9-7-12;4-2(5,6)1(10)3(7,8)9/h10H,6-9H2,1-5H3;13H,6-9H2,1-5H3;1,10H.
What are the key properties of 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?
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 has a molecular weight of 818.74 g/mol, XLogP of 7.80, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158998920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).