tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;4-methylpiperidine

C27H53N3O5 — CID 159076788

IUPACtert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;4-methylpiperidine
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CC1CCN(C(=O)OC(C)(C)C)CC1.CC1CCNCC1
InChIInChI=1S/C11H21NO2.C10H19NO3.C6H13N/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6-2-4-7-5-3-6/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;6-7H,2-5H2,1H3
InChIKeyKAISCCMAXKGHSO-UHFFFAOYSA-N
MW499.74 g/mol
LogP5.04
Rot. Bonds

About tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;4-methylpiperidine

tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;4-methylpiperidine (PubChem CID 159076788) has the molecular formula C27H53N3O5 and a molecular weight of 499.74 g/mol. Its IUPAC name is tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;4-methylpiperidine.

Molecular Properties

Compound Nametert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;4-methylpiperidine
PubChem CID159076788
Molecular FormulaC27H53N3O5
Molecular Weight499.74 g/mol
Exact Mass499.40
IUPAC Nametert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;4-methylpiperidine
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CC1CCN(C(=O)OC(C)(C)C)CC1.CC1CCNCC1
InChIInChI=1S/C11H21NO2.C10H19NO3.C6H13N/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6-2-4-7-5-3-6/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;6-7H,2-5H2,1H3
InChIKeyKAISCCMAXKGHSO-UHFFFAOYSA-N
XLogP5.04
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.74
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;4-methylpiperidine?
The IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;4-methylpiperidine (CID 159076788) is tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;4-methylpiperidine.
What is the SMILES notation for tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;4-methylpiperidine?
The canonical SMILES for tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;4-methylpiperidine is CC(C)(C)OC(=O)N1CCC(O)CC1.CC1CCN(C(=O)OC(C)(C)C)CC1.CC1CCNCC1.
What is the InChIKey of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;4-methylpiperidine?
The InChIKey is KAISCCMAXKGHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.C10H19NO3.C6H13N/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6-2-4-7-5-3-6/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;6-7H,2-5H2,1H3.
What are the key properties of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;4-methylpiperidine?
tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;4-methylpiperidine has a molecular weight of 499.74 g/mol, XLogP of 5.04, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;4-methylpiperidine is sourced from PubChem (CID 159076788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).