2-[(4S)-2-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-2-ol

C20H31NO2 — CID 59893974

IUPAC2-[(4S)-2-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-2-ol
SMILESCC(C)(C)c1cc(C2=N[C@H](C(C)(C)O)CO2)cc(C(C)(C)C)c1
InChIInChI=1S/C20H31NO2/c1-18(2,3)14-9-13(10-15(11-14)19(4,5)6)17-21-16(12-23-17)20(7,8)22/h9-11,16,22H,12H2,1-8H3/t16-/m0/s1
InChIKeyKCBPALTVJGELBT-INIZCTEOSA-N
MW317.47 g/mol
LogP4.20
Rot. Bonds2

About 2-[(4S)-2-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-2-ol

2-[(4S)-2-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-2-ol (PubChem CID 59893974) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 2-[(4S)-2-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(4S)-2-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-2-ol
PubChem CID59893974
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name2-[(4S)-2-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-2-ol
SMILESCC(C)(C)c1cc(C2=N[C@H](C(C)(C)O)CO2)cc(C(C)(C)C)c1
InChIInChI=1S/C20H31NO2/c1-18(2,3)14-9-13(10-15(11-14)19(4,5)6)17-21-16(12-23-17)20(7,8)22/h9-11,16,22H,12H2,1-8H3/t16-/m0/s1
InChIKeyKCBPALTVJGELBT-INIZCTEOSA-N
XLogP4.20
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-2-ol?
The IUPAC name of 2-[(4S)-2-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-2-ol (CID 59893974) is 2-[(4S)-2-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[(4S)-2-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[(4S)-2-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-2-ol is CC(C)(C)c1cc(C2=N[C@H](C(C)(C)O)CO2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[(4S)-2-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-2-ol?
The InChIKey is KCBPALTVJGELBT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31NO2/c1-18(2,3)14-9-13(10-15(11-14)19(4,5)6)17-21-16(12-23-17)20(7,8)22/h9-11,16,22H,12H2,1-8H3/t16-/m0/s1.
What are the key properties of 2-[(4S)-2-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-2-ol?
2-[(4S)-2-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-2-ol has a molecular weight of 317.47 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-2-ol is sourced from PubChem (CID 59893974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).