1-[(2-methylpropan-2-yl)oxy]-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-2-ol

C16H27NO2S — CID 111336722

IUPAC1-[(2-methylpropan-2-yl)oxy]-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-2-ol
SMILESCc1ccc(C2CCCN2CC(O)COC(C)(C)C)s1
InChIInChI=1S/C16H27NO2S/c1-12-7-8-15(20-12)14-6-5-9-17(14)10-13(18)11-19-16(2,3)4/h7-8,13-14,18H,5-6,9-11H2,1-4H3
InChIKeyCZJRBTPDJPQUOE-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.37
Rot. Bonds5

About 1-[(2-methylpropan-2-yl)oxy]-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-2-ol

1-[(2-methylpropan-2-yl)oxy]-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 111336722) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-2-ol
PubChem CID111336722
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-2-ol
SMILESCc1ccc(C2CCCN2CC(O)COC(C)(C)C)s1
InChIInChI=1S/C16H27NO2S/c1-12-7-8-15(20-12)14-6-5-9-17(14)10-13(18)11-19-16(2,3)4/h7-8,13-14,18H,5-6,9-11H2,1-4H3
InChIKeyCZJRBTPDJPQUOE-UHFFFAOYSA-N
XLogP3.37
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 111336725
(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-2-ol
CID 124778376
(2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 98773201
1-[2-(1-hydroxyethyl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 111107375
(2S)-1-(2-methylsulfonylethyl)-2-(5-methylthiophen-2-yl)pyrrolidine
CID 95628123
methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate
CID 86953310
(2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 100842036
(2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol
CID 7042818
N-[[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-2-yl]methyl]benzamide
CID 111613868
3-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 95628126
3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one
CID 86952952
1-[(3-methylpyrrolidin-3-yl)methyl]-2-(5-methylthiophen-2-yl)pyrrolidine
CID 120900015

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-2-ol (CID 111336722) is 1-[(2-methylpropan-2-yl)oxy]-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-2-ol is Cc1ccc(C2CCCN2CC(O)COC(C)(C)C)s1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is CZJRBTPDJPQUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-12-7-8-15(20-12)14-6-5-9-17(14)10-13(18)11-19-16(2,3)4/h7-8,13-14,18H,5-6,9-11H2,1-4H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-2-ol?
1-[(2-methylpropan-2-yl)oxy]-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 297.46 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 111336722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).