1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine

C21H43NO3 — CID 172518078

IUPAC1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine
SMILESCC(C)(C)OCC1C(OC(C)(C)C)C(OC(C)(C)C)CN1C(C)(C)C
InChIInChI=1S/C21H43NO3/c1-18(2,3)22-13-16(24-20(7,8)9)17(25-21(10,11)12)15(22)14-23-19(4,5)6/h15-17H,13-14H2,1-12H3
InChIKeyPOSHSANAHHXIAE-UHFFFAOYSA-N
MW357.58 g/mol
LogP4.65
Rot. Bonds4

About 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine

1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine (PubChem CID 172518078) has the molecular formula C21H43NO3 and a molecular weight of 357.58 g/mol. Its IUPAC name is 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine.

Molecular Properties

Compound Name1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine
PubChem CID172518078
Molecular FormulaC21H43NO3
Molecular Weight357.58 g/mol
Exact Mass357.32
IUPAC Name1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine
SMILESCC(C)(C)OCC1C(OC(C)(C)C)C(OC(C)(C)C)CN1C(C)(C)C
InChIInChI=1S/C21H43NO3/c1-18(2,3)22-13-16(24-20(7,8)9)17(25-21(10,11)12)15(22)14-23-19(4,5)6/h15-17H,13-14H2,1-12H3
InChIKeyPOSHSANAHHXIAE-UHFFFAOYSA-N
XLogP4.65
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.58
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]piperidine
CID 172518189
1,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-diazinane
CID 71100466
(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]oxane
CID 170102403
bis((2-methylpropan-2-yl)oxycyclopentane);(2-methylpropan-2-yl)oxycyclopropane;(2-methylpropan-2-yl)oxymethylcyclopropane
CID 159465161
trans-(1R,2R)-1,2-bis[(2-methylpropan-2-yl)oxy]cyclobutane
CID 66800520
(2S,3R,4R,5S)-1-tert-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 130313759
(1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine
CID 11173191
3-[(2-methylpropan-2-yl)oxymethyl]-1-azabicyclo[2.2.2]octane
CID 58364949
[(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol
CID 135017156
3-[(2-methylpropan-2-yl)oxymethyl]-1-prop-1-en-2-ylpyrrolidine
CID 159458863
(2S)-1-tert-butyl-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine
CID 170669697
cis-(1R,2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxymethyl]cyclobutane
CID 171453991

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine?
The IUPAC name of 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine (CID 172518078) is 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine.
What is the SMILES notation for 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine?
The canonical SMILES for 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine is CC(C)(C)OCC1C(OC(C)(C)C)C(OC(C)(C)C)CN1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine?
The InChIKey is POSHSANAHHXIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO3/c1-18(2,3)22-13-16(24-20(7,8)9)17(25-21(10,11)12)15(22)14-23-19(4,5)6/h15-17H,13-14H2,1-12H3.
What are the key properties of 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine?
1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine has a molecular weight of 357.58 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine is sourced from PubChem (CID 172518078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).