[8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate

C23H43N3O3 — CID 176799935

IUPAC[8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C(C)(C)C)CCN1C(=O)OCC1CCC2(COC(C)(C)C)CCCN12
InChIInChI=1S/C23H43N3O3/c1-18-15-24(21(2,3)4)13-14-25(18)20(27)28-16-19-9-11-23(10-8-12-26(19)23)17-29-22(5,6)7/h18-19H,8-17H2,1-7H3
InChIKeyMOOYXESNNRRGCW-UHFFFAOYSA-N
MW409.62 g/mol
LogP3.74
Rot. Bonds4

About [8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate

[8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate (PubChem CID 176799935) has the molecular formula C23H43N3O3 and a molecular weight of 409.62 g/mol. Its IUPAC name is [8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate
PubChem CID176799935
Molecular FormulaC23H43N3O3
Molecular Weight409.62 g/mol
Exact Mass409.33
IUPAC Name[8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C(C)(C)C)CCN1C(=O)OCC1CCC2(COC(C)(C)C)CCCN12
InChIInChI=1S/C23H43N3O3/c1-18-15-24(21(2,3)4)13-14-25(18)20(27)28-16-19-9-11-23(10-8-12-26(19)23)17-29-22(5,6)7/h18-19H,8-17H2,1-7H3
InChIKeyMOOYXESNNRRGCW-UHFFFAOYSA-N
XLogP3.74
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

2-[2-[[(3R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxycarbonylamino]ethoxy]ethyl 2,2-dimethylpropanoate
CID 169289833
(3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 176734725
8-(ethoxymethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 176568432
[(3R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate
CID 166533142
[(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate
CID 169181916
[(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate
CID 169000360
[(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
CID 170368827
3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one
CID 169289864
[(3R,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate
CID 176748028
[(3S,8S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 156598778
4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one
CID 169289910
[(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate
CID 175977717

Frequently Asked Questions

What is the IUPAC name of [8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate?
The IUPAC name of [8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate (CID 176799935) is [8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for [8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate?
The canonical SMILES for [8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate is CC1CN(C(C)(C)C)CCN1C(=O)OCC1CCC2(COC(C)(C)C)CCCN12.
What is the InChIKey of [8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate?
The InChIKey is MOOYXESNNRRGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3O3/c1-18-15-24(21(2,3)4)13-14-25(18)20(27)28-16-19-9-11-23(10-8-12-26(19)23)17-29-22(5,6)7/h18-19H,8-17H2,1-7H3.
What are the key properties of [8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate?
[8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate has a molecular weight of 409.62 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 176799935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).