[(4S,5S)-3-tert-butyl-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanol

C9H17NO2 — CID 25212637

IUPAC[(4S,5S)-3-tert-butyl-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanol
SMILESC[C@H]1C(C(C)(C)C)=NO[C@@H]1CO
InChIInChI=1S/C9H17NO2/c1-6-7(5-11)12-10-8(6)9(2,3)4/h6-7,11H,5H2,1-4H3/t6-,7-/m1/s1
InChIKeyMKYPVBYOXRIBIA-RNFRBKRXSA-N
MW171.24 g/mol
LogP1.42
Rot. Bonds1

About [(4S,5S)-3-tert-butyl-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanol

[(4S,5S)-3-tert-butyl-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanol (PubChem CID 25212637) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is [(4S,5S)-3-tert-butyl-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanol.

Molecular Properties

Compound Name[(4S,5S)-3-tert-butyl-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanol
PubChem CID25212637
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name[(4S,5S)-3-tert-butyl-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanol
SMILESC[C@H]1C(C(C)(C)C)=NO[C@@H]1CO
InChIInChI=1S/C9H17NO2/c1-6-7(5-11)12-10-8(6)9(2,3)4/h6-7,11H,5H2,1-4H3/t6-,7-/m1/s1
InChIKeyMKYPVBYOXRIBIA-RNFRBKRXSA-N
XLogP1.42
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-3-tert-butyl-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanol?
The IUPAC name of [(4S,5S)-3-tert-butyl-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanol (CID 25212637) is [(4S,5S)-3-tert-butyl-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanol.
What is the SMILES notation for [(4S,5S)-3-tert-butyl-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanol?
The canonical SMILES for [(4S,5S)-3-tert-butyl-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanol is C[C@H]1C(C(C)(C)C)=NO[C@@H]1CO.
What is the InChIKey of [(4S,5S)-3-tert-butyl-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanol?
The InChIKey is MKYPVBYOXRIBIA-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6-7(5-11)12-10-8(6)9(2,3)4/h6-7,11H,5H2,1-4H3/t6-,7-/m1/s1.
What are the key properties of [(4S,5S)-3-tert-butyl-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanol?
[(4S,5S)-3-tert-butyl-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanol has a molecular weight of 171.24 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-3-tert-butyl-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanol is sourced from PubChem (CID 25212637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).