[(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-diphenylphosphane

C25H31N2OP — CID 102182732

IUPAC[(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-diphenylphosphane
SMILESCC(C)(C)[C@H]1COC([C@H]2[C@@H]3CC[C@@H](C3)N2P(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C25H31N2OP/c1-25(2,3)22-17-28-24(26-22)23-18-14-15-19(16-18)27(23)29(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,22-23H,14-17H2,1-3H3/t18-,19+,22-,23-/m1/s1
InChIKeyLKHXFBGAEGBULF-IYRWYFENSA-N
MW406.51 g/mol
LogP4.73
Rot. Bonds4

About [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-diphenylphosphane

[(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-diphenylphosphane (PubChem CID 102182732) has the molecular formula C25H31N2OP and a molecular weight of 406.51 g/mol. Its IUPAC name is [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-diphenylphosphane.

Molecular Properties

Compound Name[(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-diphenylphosphane
PubChem CID102182732
Molecular FormulaC25H31N2OP
Molecular Weight406.51 g/mol
Exact Mass406.22
IUPAC Name[(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-diphenylphosphane
SMILESCC(C)(C)[C@H]1COC([C@H]2[C@@H]3CC[C@@H](C3)N2P(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C25H31N2OP/c1-25(2,3)22-17-28-24(26-22)23-18-14-15-19(16-18)27(23)29(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,22-23H,14-17H2,1-3H3/t18-,19+,22-,23-/m1/s1
InChIKeyLKHXFBGAEGBULF-IYRWYFENSA-N
XLogP4.73
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-diphenylphosphane?
The IUPAC name of [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-diphenylphosphane (CID 102182732) is [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-diphenylphosphane.
What is the SMILES notation for [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-diphenylphosphane?
The canonical SMILES for [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-diphenylphosphane is CC(C)(C)[C@H]1COC([C@H]2[C@@H]3CC[C@@H](C3)N2P(c2ccccc2)c2ccccc2)=N1.
What is the InChIKey of [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-diphenylphosphane?
The InChIKey is LKHXFBGAEGBULF-IYRWYFENSA-N. The full InChI is InChI=1S/C25H31N2OP/c1-25(2,3)22-17-28-24(26-22)23-18-14-15-19(16-18)27(23)29(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,22-23H,14-17H2,1-3H3/t18-,19+,22-,23-/m1/s1.
What are the key properties of [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-diphenylphosphane?
[(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-diphenylphosphane has a molecular weight of 406.51 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-diphenylphosphane is sourced from PubChem (CID 102182732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).