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

C24H42N4O5 — CID 166137276

IUPACtert-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
SMILESCN(CC12CCC(CNC1)N2C(=O)OC(C)(C)C)C(=O)CCO[C@H]1CN2CCC[C@]2(CO)C1
InChIInChI=1S/C24H42N4O5/c1-22(2,3)33-21(31)28-18-6-9-24(28,15-25-13-18)16-26(4)20(30)7-11-32-19-12-23(17-29)8-5-10-27(23)14-19/h18-19,25,29H,5-17H2,1-4H3/t18?,19-,23-,24?/m1/s1
InChIKeyZEJDRWMUXYLDAV-QXAAZZBLSA-N
MW466.62 g/mol
LogP1.19
Rot. Bonds7

About 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

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 (PubChem CID 166137276) has the molecular formula C24H42N4O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166137276
Molecular FormulaC24H42N4O5
Molecular Weight466.62 g/mol
Exact Mass466.32
IUPAC Nametert-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
SMILESCN(CC12CCC(CNC1)N2C(=O)OC(C)(C)C)C(=O)CCO[C@H]1CN2CCC[C@]2(CO)C1
InChIInChI=1S/C24H42N4O5/c1-22(2,3)33-21(31)28-18-6-9-24(28,15-25-13-18)16-26(4)20(30)7-11-32-19-12-23(17-29)8-5-10-27(23)14-19/h18-19,25,29H,5-17H2,1-4H3/t18?,19-,23-,24?/m1/s1
InChIKeyZEJDRWMUXYLDAV-QXAAZZBLSA-N
XLogP1.19
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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]propoxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166137060
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
ethane;[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 164904001
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 (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
4-[2-[[8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]morpholine
CID 170411836

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]propanoyl-methylamino]methyl]-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]propanoyl-methylamino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166137276) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CC12CCC(CNC1)N2C(=O)OC(C)(C)C)C(=O)CCO[C@H]1CN2CCC[C@]2(CO)C1.
What is the InChIKey of 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?
The InChIKey is ZEJDRWMUXYLDAV-QXAAZZBLSA-N. The full InChI is InChI=1S/C24H42N4O5/c1-22(2,3)33-21(31)28-18-6-9-24(28,15-25-13-18)16-26(4)20(30)7-11-32-19-12-23(17-29)8-5-10-27(23)14-19/h18-19,25,29H,5-17H2,1-4H3/t18?,19-,23-,24?/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]propanoyl-methylamino]methyl]-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]propanoyl-methylamino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 466.62 g/mol, XLogP of 1.19, 7 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]propanoyl-methylamino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166137276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).