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

C29H42IN2O8P — CID 144744647

IUPACtert-butyl 4-[[formyl(propan-2-yl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;6-(iodophosphanyloxymethyl)-2-methyl-3-phenylmethoxypyran-4-one
SMILESCC(C)N(C=O)CC1COC(C)(C)N1C(=O)OC(C)(C)C.Cc1oc(COPI)cc(=O)c1OCc1ccccc1
InChIInChI=1S/C15H28N2O4.C14H14IO4P/c1-11(2)16(10-18)8-12-9-20-15(6,7)17(12)13(19)21-14(3,4)5;1-10-14(17-8-11-5-3-2-4-6-11)13(16)7-12(19-10)9-18-20-15/h10-12H,8-9H2,1-7H3;2-7,20H,8-9H2,1H3
InChIKeyLZALLUTUXCZPQN-UHFFFAOYSA-N
MW704.54 g/mol
LogP6.21
Rot. Bonds10

About 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

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 (PubChem CID 144744647) has the molecular formula C29H42IN2O8P and a molecular weight of 704.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 4-[[formyl(propan-2-yl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;6-(iodophosphanyloxymethyl)-2-methyl-3-phenylmethoxypyran-4-one
PubChem CID144744647
Molecular FormulaC29H42IN2O8P
Molecular Weight704.54 g/mol
Exact Mass704.17
IUPAC Nametert-butyl 4-[[formyl(propan-2-yl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;6-(iodophosphanyloxymethyl)-2-methyl-3-phenylmethoxypyran-4-one
SMILESCC(C)N(C=O)CC1COC(C)(C)N1C(=O)OC(C)(C)C.Cc1oc(COPI)cc(=O)c1OCc1ccccc1
InChIInChI=1S/C15H28N2O4.C14H14IO4P/c1-11(2)16(10-18)8-12-9-20-15(6,7)17(12)13(19)21-14(3,4)5;1-10-14(17-8-11-5-3-2-4-6-11)13(16)7-12(19-10)9-18-20-15/h10-12H,8-9H2,1-7H3;2-7,20H,8-9H2,1H3
InChIKeyLZALLUTUXCZPQN-UHFFFAOYSA-N
XLogP6.21
TPSA107.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.54
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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 2,2-dimethyl-4-[(N-methylanilino)methyl]-1,3-oxazolidine-3-carboxylate
CID 67271529
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
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 (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
tert-butyl (4S)-2,2-dimethyl-4-(1-phenylmethoxycyclopropyl)-1,3-oxazolidine-3-carboxylate
CID 140762758
tert-butyl (4S)-4-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582
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-[[formyl(propan-2-yl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;6-(iodophosphanyloxymethyl)-2-methyl-3-phenylmethoxypyran-4-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(C=O)CC1COC(C)(C)N1C(=O)OC(C)(C)C.Cc1oc(COPI)cc(=O)c1OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is LZALLUTUXCZPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4.C14H14IO4P/c1-11(2)16(10-18)8-12-9-20-15(6,7)17(12)13(19)21-14(3,4)5;1-10-14(17-8-11-5-3-2-4-6-11)13(16)7-12(19-10)9-18-20-15/h10-12H,8-9H2,1-7H3;2-7,20H,8-9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 704.54 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144744647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).