(3R)-5-tert-butyl-1-(oxan-4-yl)pyrrolidin-3-ol

C13H25NO2 — CID 67953163

IUPAC(3R)-5-tert-butyl-1-(oxan-4-yl)pyrrolidin-3-ol
SMILESCC(C)(C)C1C[C@@H](O)CN1C1CCOCC1
InChIInChI=1S/C13H25NO2/c1-13(2,3)12-8-11(15)9-14(12)10-4-6-16-7-5-10/h10-12,15H,4-9H2,1-3H3/t11-,12?/m1/s1
InChIKeyKLRJFPWFIOADAJ-JHJMLUEUSA-N
MW227.35 g/mol
LogP1.65
Rot. Bonds1

About (3R)-5-tert-butyl-1-(oxan-4-yl)pyrrolidin-3-ol

(3R)-5-tert-butyl-1-(oxan-4-yl)pyrrolidin-3-ol (PubChem CID 67953163) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (3R)-5-tert-butyl-1-(oxan-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-5-tert-butyl-1-(oxan-4-yl)pyrrolidin-3-ol
PubChem CID67953163
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(3R)-5-tert-butyl-1-(oxan-4-yl)pyrrolidin-3-ol
SMILESCC(C)(C)C1C[C@@H](O)CN1C1CCOCC1
InChIInChI=1S/C13H25NO2/c1-13(2,3)12-8-11(15)9-14(12)10-4-6-16-7-5-10/h10-12,15H,4-9H2,1-3H3/t11-,12?/m1/s1
InChIKeyKLRJFPWFIOADAJ-JHJMLUEUSA-N
XLogP1.65
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-tert-butyl-1-(oxan-4-yl)pyrrolidin-3-ol?
The IUPAC name of (3R)-5-tert-butyl-1-(oxan-4-yl)pyrrolidin-3-ol (CID 67953163) is (3R)-5-tert-butyl-1-(oxan-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R)-5-tert-butyl-1-(oxan-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R)-5-tert-butyl-1-(oxan-4-yl)pyrrolidin-3-ol is CC(C)(C)C1C[C@@H](O)CN1C1CCOCC1.
What is the InChIKey of (3R)-5-tert-butyl-1-(oxan-4-yl)pyrrolidin-3-ol?
The InChIKey is KLRJFPWFIOADAJ-JHJMLUEUSA-N. The full InChI is InChI=1S/C13H25NO2/c1-13(2,3)12-8-11(15)9-14(12)10-4-6-16-7-5-10/h10-12,15H,4-9H2,1-3H3/t11-,12?/m1/s1.
What are the key properties of (3R)-5-tert-butyl-1-(oxan-4-yl)pyrrolidin-3-ol?
(3R)-5-tert-butyl-1-(oxan-4-yl)pyrrolidin-3-ol has a molecular weight of 227.35 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-tert-butyl-1-(oxan-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 67953163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).