tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate

C18H33N3O4 — CID 66998964

IUPACtert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate
SMILESCC1C(=O)N(CCCN2CCC(O)CC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33N3O4/c1-14-16(23)20(9-5-8-19-10-6-15(22)7-11-19)12-13-21(14)17(24)25-18(2,3)4/h14-15,22H,5-13H2,1-4H3
InChIKeyJXUSAXIDJAULDR-UHFFFAOYSA-N
MW355.48 g/mol
LogP1.30
Rot. Bonds4

About tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate

tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate (PubChem CID 66998964) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate
PubChem CID66998964
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC Nametert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate
SMILESCC1C(=O)N(CCCN2CCC(O)CC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33N3O4/c1-14-16(23)20(9-5-8-19-10-6-15(22)7-11-19)12-13-21(14)17(24)25-18(2,3)4/h14-15,22H,5-13H2,1-4H3
InChIKeyJXUSAXIDJAULDR-UHFFFAOYSA-N
XLogP1.30
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate (CID 66998964) is tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate is CC1C(=O)N(CCCN2CCC(O)CC2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate?
The InChIKey is JXUSAXIDJAULDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O4/c1-14-16(23)20(9-5-8-19-10-6-15(22)7-11-19)12-13-21(14)17(24)25-18(2,3)4/h14-15,22H,5-13H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 66998964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).