tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate

C18H33N3O3 — CID 66999542

IUPACtert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(=O)N1CCCN1CCCCC1
InChIInChI=1S/C18H33N3O3/c1-15-13-20(17(23)24-18(2,3)4)14-16(22)21(15)12-8-11-19-9-6-5-7-10-19/h15H,5-14H2,1-4H3
InChIKeyIAWQILVTIPTINY-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate

tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate (PubChem CID 66999542) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate
PubChem CID66999542
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Nametert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(=O)N1CCCN1CCCCC1
InChIInChI=1S/C18H33N3O3/c1-15-13-20(17(23)24-18(2,3)4)14-16(22)21(15)12-8-11-19-9-6-5-7-10-19/h15H,5-14H2,1-4H3
InChIKeyIAWQILVTIPTINY-UHFFFAOYSA-N
XLogP2.33
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate
CID 67080770
tert-butyl 3-(2-pyrrolidin-1-ylethylamino)azetidine-1-carboxylate
CID 63303169
tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate
CID 86640183
tert-butyl (3R)-3-(2-piperidin-1-ylethylamino)pyrrolidine-1-carboxylate
CID 97056058
tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-3-oxopiperazine-1-carboxylate
CID 66999518
tert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 11544628
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl (3S)-3-methyl-5-oxopiperidine-1-carboxylate
CID 119081421
tert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate
CID 66999588
tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466386
tert-butyl 4-decyl-3-oxopiperazine-1-carboxylate
CID 70137747
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate (CID 66999542) is tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC(=O)N1CCCN1CCCCC1.
What is the InChIKey of tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate?
The InChIKey is IAWQILVTIPTINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-15-13-20(17(23)24-18(2,3)4)14-16(22)21(15)12-8-11-19-9-6-5-7-10-19/h15H,5-14H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate?
tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate is sourced from PubChem (CID 66999542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).