tert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate

C27H35N2O3P — CID 70877080

IUPACtert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)C1COC(C2CC(P(c3ccccc3)c3ccccc3)CN2C(=O)OC(C)(C)C)=N1
InChIInChI=1S/C27H35N2O3P/c1-19(2)23-18-31-25(28-23)24-16-22(17-29(24)26(30)32-27(3,4)5)33(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22-24H,16-18H2,1-5H3
InChIKeyHSOYJNXQRUNDQN-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.95
Rot. Bonds5

About tert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 70877080) has the molecular formula C27H35N2O3P and a molecular weight of 466.56 g/mol. Its IUPAC name is tert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID70877080
Molecular FormulaC27H35N2O3P
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Nametert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)C1COC(C2CC(P(c3ccccc3)c3ccccc3)CN2C(=O)OC(C)(C)C)=N1
InChIInChI=1S/C27H35N2O3P/c1-19(2)23-18-31-25(28-23)24-16-22(17-29(24)26(30)32-27(3,4)5)33(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22-24H,16-18H2,1-5H3
InChIKeyHSOYJNXQRUNDQN-UHFFFAOYSA-N
XLogP4.95
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate (CID 70877080) is tert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate is CC(C)C1COC(C2CC(P(c3ccccc3)c3ccccc3)CN2C(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is HSOYJNXQRUNDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N2O3P/c1-19(2)23-18-31-25(28-23)24-16-22(17-29(24)26(30)32-27(3,4)5)33(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22-24H,16-18H2,1-5H3.
What are the key properties of tert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70877080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).