[(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol

C13H27NO — CID 123267586

IUPAC[(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol
SMILESCC(C)(C)[C@@H]1CC(CO)CN1C(C)(C)C
InChIInChI=1S/C13H27NO/c1-12(2,3)11-7-10(9-15)8-14(11)13(4,5)6/h10-11,15H,7-9H2,1-6H3/t10?,11-/m0/s1
InChIKeyXFKJIPHCTFSDEJ-DTIOYNMSSA-N
MW213.36 g/mol
LogP2.51
Rot. Bonds1

About [(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol

[(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol (PubChem CID 123267586) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is [(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol
PubChem CID123267586
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name[(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol
SMILESCC(C)(C)[C@@H]1CC(CO)CN1C(C)(C)C
InChIInChI=1S/C13H27NO/c1-12(2,3)11-7-10(9-15)8-14(11)13(4,5)6/h10-11,15H,7-9H2,1-6H3/t10?,11-/m0/s1
InChIKeyXFKJIPHCTFSDEJ-DTIOYNMSSA-N
XLogP2.51
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,5R)-1-tert-butyl-5-methylpyrrolidin-3-yl]methanol
CID 160603058
3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane
CID 126576784
1,2-ditert-butyl-4-fluoropyrrolidine
CID 58185605
2-[1-tert-butyl-5-(hydroxymethyl)piperidin-3-yl]ethanol
CID 171581121
(3R,5R)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-ol
CID 59596527
[(3R,5S)-5-(2,2-dimethylpropyl)-1-ethylpiperidin-3-yl]methanol
CID 59004429
1,3-ditert-butyl-2,2-dideuterioaziridine
CID 10920773
1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine
CID 159337585
[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]methanol
CID 167291866
1-[3-(hydroxymethyl)-5-methylpiperidin-1-yl]-2-methylpropan-2-ol
CID 131123599
(2S,3R,4R,5S)-1-tert-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 130313759
1-(1-tert-butyl-4-ethylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 20752718

Frequently Asked Questions

What is the IUPAC name of [(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol?
The IUPAC name of [(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol (CID 123267586) is [(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol is CC(C)(C)[C@@H]1CC(CO)CN1C(C)(C)C.
What is the InChIKey of [(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol?
The InChIKey is XFKJIPHCTFSDEJ-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H27NO/c1-12(2,3)11-7-10(9-15)8-14(11)13(4,5)6/h10-11,15H,7-9H2,1-6H3/t10?,11-/m0/s1.
What are the key properties of [(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol?
[(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol has a molecular weight of 213.36 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 123267586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).