tert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C28H38IN2O8P — CID 129106149

IUPACtert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)N(CC1COC(C)(C)N1C(=O)OC(C)(C)C)C(=O)c1oc(COPI)cc(=O)c1OCc1ccccc1
InChIInChI=1S/C28H38IN2O8P/c1-18(2)30(14-20-16-36-28(6,7)31(20)26(34)39-27(3,4)5)25(33)24-23(35-15-19-11-9-8-10-12-19)22(32)13-21(38-24)17-37-40-29/h8-13,18,20,40H,14-17H2,1-7H3
InChIKeyAGSKFRYTMCFFST-UHFFFAOYSA-N
MW688.50 g/mol
LogP5.90
Rot. Bonds10

About tert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 129106149) has the molecular formula C28H38IN2O8P and a molecular weight of 688.50 g/mol. Its IUPAC name is tert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID129106149
Molecular FormulaC28H38IN2O8P
Molecular Weight688.50 g/mol
Exact Mass688.14
IUPAC Nametert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)N(CC1COC(C)(C)N1C(=O)OC(C)(C)C)C(=O)c1oc(COPI)cc(=O)c1OCc1ccccc1
InChIInChI=1S/C28H38IN2O8P/c1-18(2)30(14-20-16-36-28(6,7)31(20)26(34)39-27(3,4)5)25(33)24-23(35-15-19-11-9-8-10-12-19)22(32)13-21(38-24)17-37-40-29/h8-13,18,20,40H,14-17H2,1-7H3
InChIKeyAGSKFRYTMCFFST-UHFFFAOYSA-N
XLogP5.90
TPSA107.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.50
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[formyl(propan-2-yl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;6-(iodophosphanyloxymethyl)-2-methyl-3-phenylmethoxypyran-4-one
CID 144744647
tert-butyl 2,2-dimethyl-4-[(N-methylanilino)methyl]-1,3-oxazolidine-3-carboxylate
CID 67271529
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate
CID 146169722
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate
CID 66705883
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 45277540
tert-butyl (4R)-2,2-dimethyl-4-(4-phenylmethoxybenzoyl)-1,3-oxazolidine-3-carboxylate
CID 11101682
tert-butyl (4S)-4-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582
tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate
CID 14523272
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 129106149) is tert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)N(CC1COC(C)(C)N1C(=O)OC(C)(C)C)C(=O)c1oc(COPI)cc(=O)c1OCc1ccccc1.
What is the InChIKey of tert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is AGSKFRYTMCFFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38IN2O8P/c1-18(2)30(14-20-16-36-28(6,7)31(20)26(34)39-27(3,4)5)25(33)24-23(35-15-19-11-9-8-10-12-19)22(32)13-21(38-24)17-37-40-29/h8-13,18,20,40H,14-17H2,1-7H3.
What are the key properties of tert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 688.50 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-(iodophosphanyloxymethyl)-4-oxo-3-phenylmethoxypyran-2-carbonyl]-propan-2-ylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 129106149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).