benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate

C32H38NO7P — CID 70081898

IUPACbenzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)CC1C(COP(=O)(c2ccccc2)c2ccccc2)OC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C32H38NO7P/c1-31(2,3)40-29(34)21-27-28(39-32(4,5)33(27)30(35)37-22-24-15-9-6-10-16-24)23-38-41(36,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,27-28H,21-23H2,1-5H3
InChIKeyHAWLOOFXSUJBEZ-UHFFFAOYSA-N
MW579.63 g/mol
LogP5.81
Rot. Bonds9

About benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate

benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 70081898) has the molecular formula C32H38NO7P and a molecular weight of 579.63 g/mol. Its IUPAC name is benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate
PubChem CID70081898
Molecular FormulaC32H38NO7P
Molecular Weight579.63 g/mol
Exact Mass579.24
IUPAC Namebenzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)CC1C(COP(=O)(c2ccccc2)c2ccccc2)OC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C32H38NO7P/c1-31(2,3)40-29(34)21-27-28(39-32(4,5)33(27)30(35)37-22-24-15-9-6-10-16-24)23-38-41(36,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,27-28H,21-23H2,1-5H3
InChIKeyHAWLOOFXSUJBEZ-UHFFFAOYSA-N
XLogP5.81
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.63
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11727798
benzyl 4-benzyl-5-hydroxy-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142626217
benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate
CID 142742202
benzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 71002734
benzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 15719211
3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 10369760
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl (4S,5S)-2,2-dimethyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[(4-pyridin-4-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 67406356
tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-formyl-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10095248
tert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 102284391
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10830674

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate (CID 70081898) is benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)CC1C(COP(=O)(c2ccccc2)c2ccccc2)OC(C)(C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is HAWLOOFXSUJBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38NO7P/c1-31(2,3)40-29(34)21-27-28(39-32(4,5)33(27)30(35)37-22-24-15-9-6-10-16-24)23-38-41(36,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,27-28H,21-23H2,1-5H3.
What are the key properties of benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate?
benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 579.63 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70081898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).