tert-butyl 4-[3-(hydroxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate

C16H24N4O4 — CID 23084137

IUPACtert-butyl 4-[3-(hydroxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2Cc3cnc(CO)n3C2=O)CC1
InChIInChI=1S/C16H24N4O4/c1-16(2,3)24-15(23)18-6-4-11(5-7-18)19-9-12-8-17-13(10-21)20(12)14(19)22/h8,11,21H,4-7,9-10H2,1-3H3
InChIKeyUTDNGMBGOGMBTO-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.56
Rot. Bonds2

About tert-butyl 4-[3-(hydroxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(hydroxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate (PubChem CID 23084137) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is tert-butyl 4-[3-(hydroxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(hydroxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate
PubChem CID23084137
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Nametert-butyl 4-[3-(hydroxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2Cc3cnc(CO)n3C2=O)CC1
InChIInChI=1S/C16H24N4O4/c1-16(2,3)24-15(23)18-6-4-11(5-7-18)19-9-12-8-17-13(10-21)20(12)14(19)22/h8,11,21H,4-7,9-10H2,1-3H3
InChIKeyUTDNGMBGOGMBTO-UHFFFAOYSA-N
XLogP1.56
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(hydroxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(hydroxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate (CID 23084137) is tert-butyl 4-[3-(hydroxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(hydroxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(hydroxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2Cc3cnc(CO)n3C2=O)CC1.
What is the InChIKey of tert-butyl 4-[3-(hydroxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate?
The InChIKey is UTDNGMBGOGMBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-16(2,3)24-15(23)18-6-4-11(5-7-18)19-9-12-8-17-13(10-21)20(12)14(19)22/h8,11,21H,4-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(hydroxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(hydroxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(hydroxymethyl)-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 23084137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).