2-tert-butyl-4-(piperidin-1-ylmethyl)piperidine-1-carboxylate

C16H29N2O2- — CID 86644802

IUPAC2-tert-butyl-4-(piperidin-1-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)C1CC(CN2CCCCC2)CCN1C(=O)[O-]
InChIInChI=1S/C16H30N2O2/c1-16(2,3)14-11-13(7-10-18(14)15(19)20)12-17-8-5-4-6-9-17/h13-14H,4-12H2,1-3H3,(H,19,20)/p-1
InChIKeyRVZPYNGZVBZJMC-UHFFFAOYSA-M
MW281.42 g/mol
LogP1.94
Rot. Bonds2

About 2-tert-butyl-4-(piperidin-1-ylmethyl)piperidine-1-carboxylate

2-tert-butyl-4-(piperidin-1-ylmethyl)piperidine-1-carboxylate (PubChem CID 86644802) has the molecular formula C16H29N2O2- and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-tert-butyl-4-(piperidin-1-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-tert-butyl-4-(piperidin-1-ylmethyl)piperidine-1-carboxylate
PubChem CID86644802
Molecular FormulaC16H29N2O2-
Molecular Weight281.42 g/mol
Exact Mass281.22
IUPAC Name2-tert-butyl-4-(piperidin-1-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)C1CC(CN2CCCCC2)CCN1C(=O)[O-]
InChIInChI=1S/C16H30N2O2/c1-16(2,3)14-11-13(7-10-18(14)15(19)20)12-17-8-5-4-6-9-17/h13-14H,4-12H2,1-3H3,(H,19,20)/p-1
InChIKeyRVZPYNGZVBZJMC-UHFFFAOYSA-M
XLogP1.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(piperidin-1-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of 2-tert-butyl-4-(piperidin-1-ylmethyl)piperidine-1-carboxylate (CID 86644802) is 2-tert-butyl-4-(piperidin-1-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for 2-tert-butyl-4-(piperidin-1-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for 2-tert-butyl-4-(piperidin-1-ylmethyl)piperidine-1-carboxylate is CC(C)(C)C1CC(CN2CCCCC2)CCN1C(=O)[O-].
What is the InChIKey of 2-tert-butyl-4-(piperidin-1-ylmethyl)piperidine-1-carboxylate?
The InChIKey is RVZPYNGZVBZJMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H30N2O2/c1-16(2,3)14-11-13(7-10-18(14)15(19)20)12-17-8-5-4-6-9-17/h13-14H,4-12H2,1-3H3,(H,19,20)/p-1.
What are the key properties of 2-tert-butyl-4-(piperidin-1-ylmethyl)piperidine-1-carboxylate?
2-tert-butyl-4-(piperidin-1-ylmethyl)piperidine-1-carboxylate has a molecular weight of 281.42 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(piperidin-1-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 86644802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).