tert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C23H41N3O5 — CID 166137060

IUPACtert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1(COCCCO[C@H]1CN3CCC[C@]3(CO)C1)CNC2
InChIInChI=1S/C23H41N3O5/c1-21(2,3)31-20(28)26-18-6-8-23(26,15-24-13-18)17-29-10-5-11-30-19-12-22(16-27)7-4-9-25(22)14-19/h18-19,24,27H,4-17H2,1-3H3/t18?,19-,22-,23?/m1/s1
InChIKeyAGNWZBJSYRAIQT-PWIBJQSTSA-N
MW439.60 g/mol
LogP1.75
Rot. Bonds8

About tert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166137060) has the molecular formula C23H41N3O5 and a molecular weight of 439.60 g/mol. Its IUPAC name is tert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID166137060
Molecular FormulaC23H41N3O5
Molecular Weight439.60 g/mol
Exact Mass439.30
IUPAC Nametert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1(COCCCO[C@H]1CN3CCC[C@]3(CO)C1)CNC2
InChIInChI=1S/C23H41N3O5/c1-21(2,3)31-20(28)26-18-6-8-23(26,15-24-13-18)17-29-10-5-11-30-19-12-22(16-27)7-4-9-25(22)14-19/h18-19,24,27H,4-17H2,1-3H3/t18?,19-,22-,23?/m1/s1
InChIKeyAGNWZBJSYRAIQT-PWIBJQSTSA-N
XLogP1.75
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propanoyl-methylamino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166137276
methyl 3-[[8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propanoate
CID 166137248
tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166137172
tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176638856
[(2S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 164521802
tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167369877
[(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 169255267
2-[[8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]acetic acid
CID 170411835
tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate
CID 134489072
tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 130980057
tert-butyl 1-(1-hydroxy-2-methylpropan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67328727
tert-butyl 4-hydroxy-4-(2-piperidin-4-ylethoxymethyl)piperidine-1-carboxylate
CID 171485202

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166137060) is tert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1(COCCCO[C@H]1CN3CCC[C@]3(CO)C1)CNC2.
What is the InChIKey of tert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AGNWZBJSYRAIQT-PWIBJQSTSA-N. The full InChI is InChI=1S/C23H41N3O5/c1-21(2,3)31-20(28)26-18-6-8-23(26,15-24-13-18)17-29-10-5-11-30-19-12-22(16-27)7-4-9-25(22)14-19/h18-19,24,27H,4-17H2,1-3H3/t18?,19-,22-,23?/m1/s1.
What are the key properties of tert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 439.60 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-[[(2R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166137060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).