tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate

C60H115N5O10 — CID 159143684

IUPACtert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)C1CCN(C(=O)OCC(C)(C)C)CC1.CC(C)OC(=O)N1CCC(C(C)C)CC1.CCOC(=O)N1CCC(C(C)C)CC1.COC(=O)N1CCC(C(C)C)CC1
InChIInChI=1S/C14H27NO2.C13H25NO2.C12H23NO2.C11H21NO2.C10H19NO2/c1-11(2)12-6-8-15(9-7-12)13(16)17-10-14(3,4)5;1-10(2)11-6-8-14(9-7-11)12(15)16-13(3,4)5;1-9(2)11-5-7-13(8-6-11)12(14)15-10(3)4;1-4-14-11(13)12-7-5-10(6-8-12)9(2)3;1-8(2)9-4-6-11(7-5-9)10(12)13-3/h11-12H,6-10H2,1-5H3;10-11H,6-9H2,1-5H3;9-11H,5-8H2,1-4H3;9-10H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3
InChIKeyKIKKCPQAQQPZDY-UHFFFAOYSA-N
MW1066.60 g/mol
LogP14.36
Rot. Bonds8

About tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate

tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate (PubChem CID 159143684) has the molecular formula C60H115N5O10 and a molecular weight of 1066.60 g/mol. Its IUPAC name is tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate
PubChem CID159143684
Molecular FormulaC60H115N5O10
Molecular Weight1066.60 g/mol
Exact Mass1065.86
IUPAC Nametert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)C1CCN(C(=O)OCC(C)(C)C)CC1.CC(C)OC(=O)N1CCC(C(C)C)CC1.CCOC(=O)N1CCC(C(C)C)CC1.COC(=O)N1CCC(C(C)C)CC1
InChIInChI=1S/C14H27NO2.C13H25NO2.C12H23NO2.C11H21NO2.C10H19NO2/c1-11(2)12-6-8-15(9-7-12)13(16)17-10-14(3,4)5;1-10(2)11-6-8-14(9-7-11)12(15)16-13(3,4)5;1-9(2)11-5-7-13(8-6-11)12(14)15-10(3)4;1-4-14-11(13)12-7-5-10(6-8-12)9(2)3;1-8(2)9-4-6-11(7-5-9)10(12)13-3/h11-12H,6-10H2,1-5H3;10-11H,6-9H2,1-5H3;9-11H,5-8H2,1-4H3;9-10H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3
InChIKeyKIKKCPQAQQPZDY-UHFFFAOYSA-N
XLogP14.36
TPSA147.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.60
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate (CID 159143684) is tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate is CC(C)C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)C1CCN(C(=O)OCC(C)(C)C)CC1.CC(C)OC(=O)N1CCC(C(C)C)CC1.CCOC(=O)N1CCC(C(C)C)CC1.COC(=O)N1CCC(C(C)C)CC1.
What is the InChIKey of tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate?
The InChIKey is KIKKCPQAQQPZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2.C13H25NO2.C12H23NO2.C11H21NO2.C10H19NO2/c1-11(2)12-6-8-15(9-7-12)13(16)17-10-14(3,4)5;1-10(2)11-6-8-14(9-7-11)12(15)16-13(3,4)5;1-9(2)11-5-7-13(8-6-11)12(14)15-10(3)4;1-4-14-11(13)12-7-5-10(6-8-12)9(2)3;1-8(2)9-4-6-11(7-5-9)10(12)13-3/h11-12H,6-10H2,1-5H3;10-11H,6-9H2,1-5H3;9-11H,5-8H2,1-4H3;9-10H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate?
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate has a molecular weight of 1066.60 g/mol, XLogP of 14.36, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylpropyl 4-propan-2-ylpiperidine-1-carboxylate;ethyl 4-propan-2-ylpiperidine-1-carboxylate;methyl 4-propan-2-ylpiperidine-1-carboxylate;propan-2-yl 4-propan-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 159143684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).