tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate

C18H30N4O6 — CID 55452043

IUPACtert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1
InChIInChI=1S/C18H30N4O6/c1-18(2,3)28-17(26)19-5-4-14(23)20-6-8-21(9-7-20)15(24)16(25)22-10-12-27-13-11-22/h4-13H2,1-3H3,(H,19,26)
InChIKeyRFSBGGIJLYPFLO-UHFFFAOYSA-N
MW398.46 g/mol
LogP-0.57
Rot. Bonds3

About tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate (PubChem CID 55452043) has the molecular formula C18H30N4O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate
PubChem CID55452043
Molecular FormulaC18H30N4O6
Molecular Weight398.46 g/mol
Exact Mass398.22
IUPAC Nametert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1
InChIInChI=1S/C18H30N4O6/c1-18(2,3)28-17(26)19-5-4-14(23)20-6-8-21(9-7-20)15(24)16(25)22-10-12-27-13-11-22/h4-13H2,1-3H3,(H,19,26)
InChIKeyRFSBGGIJLYPFLO-UHFFFAOYSA-N
XLogP-0.57
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 55734190
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329
tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918938
tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918937
2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 108567446
tert-butyl N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]carbamate
CID 78813690
tert-butyl N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689282
butyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 108567453
3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]-1-morpholin-4-ylpropan-1-one
CID 113411382
tert-butyl N-[3-(4-ethenylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 172590820
tert-butyl N-(5-oxo-5-pyrrolidin-1-ylpentyl)carbamate
CID 22027804
tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
CID 24688946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate (CID 55452043) is tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is RFSBGGIJLYPFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O6/c1-18(2,3)28-17(26)19-5-4-14(23)20-6-8-21(9-7-20)15(24)16(25)22-10-12-27-13-11-22/h4-13H2,1-3H3,(H,19,26).
What are the key properties of tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 398.46 g/mol, XLogP of -0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 55452043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).