tert-butyl 3-piperidin-1-yl-2-(2-piperidin-4-ylethyl)pentanoate

C21H40N2O2 — CID 123159670

IUPACtert-butyl 3-piperidin-1-yl-2-(2-piperidin-4-ylethyl)pentanoate
SMILESCCC(C(CCC1CCNCC1)C(=O)OC(C)(C)C)N1CCCCC1
InChIInChI=1S/C21H40N2O2/c1-5-19(23-15-7-6-8-16-23)18(20(24)25-21(2,3)4)10-9-17-11-13-22-14-12-17/h17-19,22H,5-16H2,1-4H3
InChIKeyYHNRLGMRABCOSE-UHFFFAOYSA-N
MW352.56 g/mol
LogP3.99
Rot. Bonds7

About tert-butyl 3-piperidin-1-yl-2-(2-piperidin-4-ylethyl)pentanoate

tert-butyl 3-piperidin-1-yl-2-(2-piperidin-4-ylethyl)pentanoate (PubChem CID 123159670) has the molecular formula C21H40N2O2 and a molecular weight of 352.56 g/mol. Its IUPAC name is tert-butyl 3-piperidin-1-yl-2-(2-piperidin-4-ylethyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 3-piperidin-1-yl-2-(2-piperidin-4-ylethyl)pentanoate
PubChem CID123159670
Molecular FormulaC21H40N2O2
Molecular Weight352.56 g/mol
Exact Mass352.31
IUPAC Nametert-butyl 3-piperidin-1-yl-2-(2-piperidin-4-ylethyl)pentanoate
SMILESCCC(C(CCC1CCNCC1)C(=O)OC(C)(C)C)N1CCCCC1
InChIInChI=1S/C21H40N2O2/c1-5-19(23-15-7-6-8-16-23)18(20(24)25-21(2,3)4)10-9-17-11-13-22-14-12-17/h17-19,22H,5-16H2,1-4H3
InChIKeyYHNRLGMRABCOSE-UHFFFAOYSA-N
XLogP3.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-piperidin-1-yl-2-(2-piperidin-4-ylethyl)pentanoate?
The IUPAC name of tert-butyl 3-piperidin-1-yl-2-(2-piperidin-4-ylethyl)pentanoate (CID 123159670) is tert-butyl 3-piperidin-1-yl-2-(2-piperidin-4-ylethyl)pentanoate.
What is the SMILES notation for tert-butyl 3-piperidin-1-yl-2-(2-piperidin-4-ylethyl)pentanoate?
The canonical SMILES for tert-butyl 3-piperidin-1-yl-2-(2-piperidin-4-ylethyl)pentanoate is CCC(C(CCC1CCNCC1)C(=O)OC(C)(C)C)N1CCCCC1.
What is the InChIKey of tert-butyl 3-piperidin-1-yl-2-(2-piperidin-4-ylethyl)pentanoate?
The InChIKey is YHNRLGMRABCOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O2/c1-5-19(23-15-7-6-8-16-23)18(20(24)25-21(2,3)4)10-9-17-11-13-22-14-12-17/h17-19,22H,5-16H2,1-4H3.
What are the key properties of tert-butyl 3-piperidin-1-yl-2-(2-piperidin-4-ylethyl)pentanoate?
tert-butyl 3-piperidin-1-yl-2-(2-piperidin-4-ylethyl)pentanoate has a molecular weight of 352.56 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-piperidin-1-yl-2-(2-piperidin-4-ylethyl)pentanoate is sourced from PubChem (CID 123159670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).