(3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine

C18H35NO — CID 176734725

IUPAC(3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)(C)CC[C@@H]1CC[C@]2(COC(C)(C)C)CCCN12
InChIInChI=1S/C18H35NO/c1-16(2,3)11-8-15-9-12-18(10-7-13-19(15)18)14-20-17(4,5)6/h15H,7-14H2,1-6H3/t15-,18+/m1/s1
InChIKeyAXKGCFHJNWBYIL-QAPCUYQASA-N
MW281.48 g/mol
LogP4.62
Rot. Bonds4

About (3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine

(3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 176734725) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is (3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID176734725
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Name(3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)(C)CC[C@@H]1CC[C@]2(COC(C)(C)C)CCCN12
InChIInChI=1S/C18H35NO/c1-16(2,3)11-8-15-9-12-18(10-7-13-19(15)18)14-20-17(4,5)6/h15H,7-14H2,1-6H3/t15-,18+/m1/s1
InChIKeyAXKGCFHJNWBYIL-QAPCUYQASA-N
XLogP4.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-(ethoxymethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 176568432
[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
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
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
(3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 169255735
[(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine
CID 177217439
1-[1-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]pyrrolidine
CID 155794097
[(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 170367508
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,8S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 156598778
6-[(2-methylpropan-2-yl)oxymethyl]-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene
CID 171590917
(6S,8R)-1',1'-difluoro-8-[(2-methylpropan-2-yl)oxymethyl]spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]
CID 169315600

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (CID 176734725) is (3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is CC(C)(C)CC[C@@H]1CC[C@]2(COC(C)(C)C)CCCN12.
What is the InChIKey of (3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is AXKGCFHJNWBYIL-QAPCUYQASA-N. The full InChI is InChI=1S/C18H35NO/c1-16(2,3)11-8-15-9-12-18(10-7-13-19(15)18)14-20-17(4,5)6/h15H,7-14H2,1-6H3/t15-,18+/m1/s1.
What are the key properties of (3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
(3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 281.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 176734725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).