tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide

C42H80I3N6O8- — CID 160554558

IUPACtert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide
SMILESCC(C)(C)OC(=O)NC1CCN(C2(C)CCOCC2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.CC1(N2CCC(N)CC2)CCOCC1.I[I-]I.O=C1CCOCC1
InChIInChI=1S/C16H30N2O3.C11H22N2O.C10H20N2O2.C5H8O2.I3/c1-15(2,3)21-14(19)17-13-5-9-18(10-6-13)16(4)7-11-20-12-8-16;1-11(4-8-14-9-5-11)13-6-2-10(12)3-7-13;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;6-5-1-3-7-4-2-5;1-3-2/h13H,5-12H2,1-4H3,(H,17,19);10H,2-9,12H2,1H3;8,11H,4-7H2,1-3H3,(H,12,13);1-4H2;/q;;;;-1
InChIKeyXKZMCCVFATVCAY-UHFFFAOYSA-N
MW1177.85 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide

tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide (PubChem CID 160554558) has the molecular formula C42H80I3N6O8- and a molecular weight of 1177.85 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide.

Molecular Properties

Compound Nametert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide
PubChem CID160554558
Molecular FormulaC42H80I3N6O8-
Molecular Weight1177.85 g/mol
Exact Mass1177.32
IUPAC Nametert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide
SMILESCC(C)(C)OC(=O)NC1CCN(C2(C)CCOCC2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.CC1(N2CCC(N)CC2)CCOCC1.I[I-]I.O=C1CCOCC1
InChIInChI=1S/C16H30N2O3.C11H22N2O.C10H20N2O2.C5H8O2.I3/c1-15(2,3)21-14(19)17-13-5-9-18(10-6-13)16(4)7-11-20-12-8-16;1-11(4-8-14-9-5-11)13-6-2-10(12)3-7-13;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;6-5-1-3-7-4-2-5;1-3-2/h13H,5-12H2,1-4H3,(H,17,19);10H,2-9,12H2,1H3;8,11H,4-7H2,1-3H3,(H,12,13);1-4H2;/q;;;;-1
InChIKeyXKZMCCVFATVCAY-UHFFFAOYSA-N
XLogP3.93
TPSA165.95 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.85
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide with MolForge

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Related Compounds

tert-butyl N-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;4-ethyl-1-(oxan-4-yl)piperidine;oxan-4-one
CID 157263405
tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;diiodovanadium;ethane;2-iodobutane;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;propane;triiodovanadium;triiodide
CID 158922285
tert-butyl N-piperidin-4-ylcarbamate;oxan-4-one;1-(oxan-4-yl)piperidin-4-amine;dihydrochloride
CID 159243982
tert-butyl N-piperidin-4-ylcarbamate;1-(oxan-4-yl)piperidin-4-amine;2,3,5,6-tetrahydropyran-5-ylium-4-one;dihydrochloride
CID 161624593
tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1-methylcyclohexyl)piperidin-4-amine;oxan-4-one;triiodide
CID 161856162
tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;ethane;2-iodobutane;methane;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;vanadium;triiodide
CID 162234323

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide?
The IUPAC name of tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide (CID 160554558) is tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide.
What is the SMILES notation for tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide?
The canonical SMILES for tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide is CC(C)(C)OC(=O)NC1CCN(C2(C)CCOCC2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.CC1(N2CCC(N)CC2)CCOCC1.I[I-]I.O=C1CCOCC1.
What is the InChIKey of tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide?
The InChIKey is XKZMCCVFATVCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3.C11H22N2O.C10H20N2O2.C5H8O2.I3/c1-15(2,3)21-14(19)17-13-5-9-18(10-6-13)16(4)7-11-20-12-8-16;1-11(4-8-14-9-5-11)13-6-2-10(12)3-7-13;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;6-5-1-3-7-4-2-5;1-3-2/h13H,5-12H2,1-4H3,(H,17,19);10H,2-9,12H2,1H3;8,11H,4-7H2,1-3H3,(H,12,13);1-4H2;/q;;;;-1.
What are the key properties of tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide?
tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide has a molecular weight of 1177.85 g/mol, XLogP of 3.93, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-methyloxan-4-yl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;triiodide is sourced from PubChem (CID 160554558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).