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

C49H98I4N6O8V-2 — CID 162234323

IUPACtert-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
SMILESC.CC(C)(C)OC(=O)NC1CCN(C2(C)CCOCC2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.CC1(N2CCC(N)CC2)CCOCC1.CCC(C)I.I[I-]I.O=C1CCOCC1.[CH2-]C.[V]
InChIInChI=1S/C16H30N2O3.C11H22N2O.C10H20N2O2.C5H8O2.C4H9I.C2H5.CH4.I3.V/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;1-3-4(2)5;1-2;;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;4H,3H2,1-2H3;1H2,2H3;1H4;;/q;;;;;-1;;-1;
InChIKeyNMMDLIAEJPBRAN-UHFFFAOYSA-N
MW1457.92 g/mol
LogP7.62
Rot. Bonds5

About 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

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 (PubChem CID 162234323) has the molecular formula C49H98I4N6O8V-2 and a molecular weight of 1457.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162234323
Molecular FormulaC49H98I4N6O8V-2
Molecular Weight1457.92 g/mol
Exact Mass1457.31
IUPAC Nametert-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
SMILESC.CC(C)(C)OC(=O)NC1CCN(C2(C)CCOCC2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.CC1(N2CCC(N)CC2)CCOCC1.CCC(C)I.I[I-]I.O=C1CCOCC1.[CH2-]C.[V]
InChIInChI=1S/C16H30N2O3.C11H22N2O.C10H20N2O2.C5H8O2.C4H9I.C2H5.CH4.I3.V/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;1-3-4(2)5;1-2;;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;4H,3H2,1-2H3;1H2,2H3;1H4;;/q;;;;;-1;;-1;
InChIKeyNMMDLIAEJPBRAN-UHFFFAOYSA-N
XLogP7.62
TPSA165.95 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.92
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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;ethane;2-iodobutane;methane;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;vanadium;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-[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
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

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;ethane;2-iodobutane;methane;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;vanadium;triiodide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)OC(=O)NC1CCN(C2(C)CCOCC2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.CC1(N2CCC(N)CC2)CCOCC1.CCC(C)I.I[I-]I.O=C1CCOCC1.[CH2-]C.[V].
What is the InChIKey of 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?
The InChIKey is NMMDLIAEJPBRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3.C11H22N2O.C10H20N2O2.C5H8O2.C4H9I.C2H5.CH4.I3.V/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;1-3-4(2)5;1-2;;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;4H,3H2,1-2H3;1H2,2H3;1H4;;/q;;;;;-1;;-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;ethane;2-iodobutane;methane;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;vanadium;triiodide?
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 has a molecular weight of 1457.92 g/mol, XLogP of 7.62, 5 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;ethane;2-iodobutane;methane;1-(4-methyloxan-4-yl)piperidin-4-amine;oxan-4-one;vanadium;triiodide is sourced from PubChem (CID 162234323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).