bis(4-methylphenyl)-[(1S,3R,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphane

C26H33N2OP — CID 102075318

IUPACbis(4-methylphenyl)-[(1S,3R,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphane
SMILESCc1ccc(P(c2ccc(C)cc2)N2[C@H]3CC[C@H](C3)[C@@H]2C2=N[C@@H](C(C)C)CO2)cc1
InChIInChI=1S/C26H33N2OP/c1-17(2)24-16-29-26(27-24)25-20-9-10-21(15-20)28(25)30(22-11-5-18(3)6-12-22)23-13-7-19(4)8-14-23/h5-8,11-14,17,20-21,24-25H,9-10,15-16H2,1-4H3/t20-,21+,24-,25-/m1/s1
InChIKeyQAPZVIBUSGYLRJ-RRJCBXKSSA-N
MW420.54 g/mol
LogP4.96
Rot. Bonds5

About bis(4-methylphenyl)-[(1S,3R,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphane

bis(4-methylphenyl)-[(1S,3R,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphane (PubChem CID 102075318) has the molecular formula C26H33N2OP and a molecular weight of 420.54 g/mol. Its IUPAC name is bis(4-methylphenyl)-[(1S,3R,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphane.

Molecular Properties

Compound Namebis(4-methylphenyl)-[(1S,3R,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphane
PubChem CID102075318
Molecular FormulaC26H33N2OP
Molecular Weight420.54 g/mol
Exact Mass420.23
IUPAC Namebis(4-methylphenyl)-[(1S,3R,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphane
SMILESCc1ccc(P(c2ccc(C)cc2)N2[C@H]3CC[C@H](C3)[C@@H]2C2=N[C@@H](C(C)C)CO2)cc1
InChIInChI=1S/C26H33N2OP/c1-17(2)24-16-29-26(27-24)25-20-9-10-21(15-20)28(25)30(22-11-5-18(3)6-12-22)23-13-7-19(4)8-14-23/h5-8,11-14,17,20-21,24-25H,9-10,15-16H2,1-4H3/t20-,21+,24-,25-/m1/s1
InChIKeyQAPZVIBUSGYLRJ-RRJCBXKSSA-N
XLogP4.96
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.96
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 bis(4-methylphenyl)-[(1S,3R,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphane?
The IUPAC name of bis(4-methylphenyl)-[(1S,3R,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphane (CID 102075318) is bis(4-methylphenyl)-[(1S,3R,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphane.
What is the SMILES notation for bis(4-methylphenyl)-[(1S,3R,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphane?
The canonical SMILES for bis(4-methylphenyl)-[(1S,3R,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphane is Cc1ccc(P(c2ccc(C)cc2)N2[C@H]3CC[C@H](C3)[C@@H]2C2=N[C@@H](C(C)C)CO2)cc1.
What is the InChIKey of bis(4-methylphenyl)-[(1S,3R,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphane?
The InChIKey is QAPZVIBUSGYLRJ-RRJCBXKSSA-N. The full InChI is InChI=1S/C26H33N2OP/c1-17(2)24-16-29-26(27-24)25-20-9-10-21(15-20)28(25)30(22-11-5-18(3)6-12-22)23-13-7-19(4)8-14-23/h5-8,11-14,17,20-21,24-25H,9-10,15-16H2,1-4H3/t20-,21+,24-,25-/m1/s1.
What are the key properties of bis(4-methylphenyl)-[(1S,3R,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphane?
bis(4-methylphenyl)-[(1S,3R,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphane has a molecular weight of 420.54 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-[(1S,3R,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphane is sourced from PubChem (CID 102075318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).