methyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C26H31N2O5P — CID 11123694

IUPACmethyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC([C@@H]2C[C@H](P(c3ccccc3)c3ccccc3)CN2C(=O)OC(C)(C)C)=N1
InChIInChI=1S/C26H31N2O5P/c1-26(2,3)33-25(30)28-16-20(15-22(28)23-27-21(17-32-23)24(29)31-4)34(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-22H,15-17H2,1-4H3/t20-,21-,22-/m0/s1
InChIKeyHHCJZMJMRVAVII-FKBYEOEOSA-N
MW482.52 g/mol
LogP3.47
Rot. Bonds5

About methyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 11123694) has the molecular formula C26H31N2O5P and a molecular weight of 482.52 g/mol. Its IUPAC name is methyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID11123694
Molecular FormulaC26H31N2O5P
Molecular Weight482.52 g/mol
Exact Mass482.20
IUPAC Namemethyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC([C@@H]2C[C@H](P(c3ccccc3)c3ccccc3)CN2C(=O)OC(C)(C)C)=N1
InChIInChI=1S/C26H31N2O5P/c1-26(2,3)33-25(30)28-16-20(15-22(28)23-27-21(17-32-23)24(29)31-4)34(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-22H,15-17H2,1-4H3/t20-,21-,22-/m0/s1
InChIKeyHHCJZMJMRVAVII-FKBYEOEOSA-N
XLogP3.47
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 11123694) is methyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@@H]1COC([C@@H]2C[C@H](P(c3ccccc3)c3ccccc3)CN2C(=O)OC(C)(C)C)=N1.
What is the InChIKey of methyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is HHCJZMJMRVAVII-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H31N2O5P/c1-26(2,3)33-25(30)28-16-20(15-22(28)23-27-21(17-32-23)24(29)31-4)34(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-22H,15-17H2,1-4H3/t20-,21-,22-/m0/s1.
What are the key properties of methyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 482.52 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11123694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).