(5R)-5-[(S)-(diphenylphosphorylamino)-(4-methylphenyl)methyl]-5-(2-methylpropyl)-2-phenyl-1,3-oxazol-4-one

C33H33N2O3P — CID 102293777

IUPAC(5R)-5-[(S)-(diphenylphosphorylamino)-(4-methylphenyl)methyl]-5-(2-methylpropyl)-2-phenyl-1,3-oxazol-4-one
SMILESCc1ccc([C@H](NP(=O)(c2ccccc2)c2ccccc2)[C@@]2(CC(C)C)OC(c3ccccc3)=NC2=O)cc1
InChIInChI=1S/C33H33N2O3P/c1-24(2)23-33(32(36)34-31(38-33)27-13-7-4-8-14-27)30(26-21-19-25(3)20-22-26)35-39(37,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,24,30H,23H2,1-3H3,(H,35,37)/t30-,33+/m0/s1
InChIKeyRFSHQZAMUPQHMS-BZKUTMRRSA-N
MW536.61 g/mol
LogP6.34
Rot. Bonds9

About (5R)-5-[(S)-(diphenylphosphorylamino)-(4-methylphenyl)methyl]-5-(2-methylpropyl)-2-phenyl-1,3-oxazol-4-one

(5R)-5-[(S)-(diphenylphosphorylamino)-(4-methylphenyl)methyl]-5-(2-methylpropyl)-2-phenyl-1,3-oxazol-4-one (PubChem CID 102293777) has the molecular formula C33H33N2O3P and a molecular weight of 536.61 g/mol. Its IUPAC name is (5R)-5-[(S)-(diphenylphosphorylamino)-(4-methylphenyl)methyl]-5-(2-methylpropyl)-2-phenyl-1,3-oxazol-4-one.

Molecular Properties

Compound Name(5R)-5-[(S)-(diphenylphosphorylamino)-(4-methylphenyl)methyl]-5-(2-methylpropyl)-2-phenyl-1,3-oxazol-4-one
PubChem CID102293777
Molecular FormulaC33H33N2O3P
Molecular Weight536.61 g/mol
Exact Mass536.22
IUPAC Name(5R)-5-[(S)-(diphenylphosphorylamino)-(4-methylphenyl)methyl]-5-(2-methylpropyl)-2-phenyl-1,3-oxazol-4-one
SMILESCc1ccc([C@H](NP(=O)(c2ccccc2)c2ccccc2)[C@@]2(CC(C)C)OC(c3ccccc3)=NC2=O)cc1
InChIInChI=1S/C33H33N2O3P/c1-24(2)23-33(32(36)34-31(38-33)27-13-7-4-8-14-27)30(26-21-19-25(3)20-22-26)35-39(37,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,24,30H,23H2,1-3H3,(H,35,37)/t30-,33+/m0/s1
InChIKeyRFSHQZAMUPQHMS-BZKUTMRRSA-N
XLogP6.34
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 56.34
H-Bond Donors ≤ 51
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 (5R)-5-[(S)-(diphenylphosphorylamino)-(4-methylphenyl)methyl]-5-(2-methylpropyl)-2-phenyl-1,3-oxazol-4-one?
The IUPAC name of (5R)-5-[(S)-(diphenylphosphorylamino)-(4-methylphenyl)methyl]-5-(2-methylpropyl)-2-phenyl-1,3-oxazol-4-one (CID 102293777) is (5R)-5-[(S)-(diphenylphosphorylamino)-(4-methylphenyl)methyl]-5-(2-methylpropyl)-2-phenyl-1,3-oxazol-4-one.
What is the SMILES notation for (5R)-5-[(S)-(diphenylphosphorylamino)-(4-methylphenyl)methyl]-5-(2-methylpropyl)-2-phenyl-1,3-oxazol-4-one?
The canonical SMILES for (5R)-5-[(S)-(diphenylphosphorylamino)-(4-methylphenyl)methyl]-5-(2-methylpropyl)-2-phenyl-1,3-oxazol-4-one is Cc1ccc([C@H](NP(=O)(c2ccccc2)c2ccccc2)[C@@]2(CC(C)C)OC(c3ccccc3)=NC2=O)cc1.
What is the InChIKey of (5R)-5-[(S)-(diphenylphosphorylamino)-(4-methylphenyl)methyl]-5-(2-methylpropyl)-2-phenyl-1,3-oxazol-4-one?
The InChIKey is RFSHQZAMUPQHMS-BZKUTMRRSA-N. The full InChI is InChI=1S/C33H33N2O3P/c1-24(2)23-33(32(36)34-31(38-33)27-13-7-4-8-14-27)30(26-21-19-25(3)20-22-26)35-39(37,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,24,30H,23H2,1-3H3,(H,35,37)/t30-,33+/m0/s1.
What are the key properties of (5R)-5-[(S)-(diphenylphosphorylamino)-(4-methylphenyl)methyl]-5-(2-methylpropyl)-2-phenyl-1,3-oxazol-4-one?
(5R)-5-[(S)-(diphenylphosphorylamino)-(4-methylphenyl)methyl]-5-(2-methylpropyl)-2-phenyl-1,3-oxazol-4-one has a molecular weight of 536.61 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(S)-(diphenylphosphorylamino)-(4-methylphenyl)methyl]-5-(2-methylpropyl)-2-phenyl-1,3-oxazol-4-one is sourced from PubChem (CID 102293777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).