methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

C21H22F2N2O12 — CID 118300219

IUPACmethyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)C1(F)OC([C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H]2COC(C)(C)O2)C2NC(=O)OC2C1F
InChIInChI=1S/C21H22F2N2O12/c1-20(2)32-8-11(36-20)13(35-19(28)33-10-6-4-9(5-7-10)25(29)30)14-12-15(34-18(27)24-12)16(22)21(23,37-14)17(26)31-3/h4-7,11-16H,8H2,1-3H3,(H,24,27)/t11-,12?,13-,14?,15?,16?,21?/m1/s1
InChIKeyPAVAXXXMJZEPCD-AEYKDJFPSA-N
MW532.41 g/mol
LogP1.68
Rot. Bonds6

About methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 118300219) has the molecular formula C21H22F2N2O12 and a molecular weight of 532.41 g/mol. Its IUPAC name is methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID118300219
Molecular FormulaC21H22F2N2O12
Molecular Weight532.41 g/mol
Exact Mass532.11
IUPAC Namemethyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)C1(F)OC([C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H]2COC(C)(C)O2)C2NC(=O)OC2C1F
InChIInChI=1S/C21H22F2N2O12/c1-20(2)32-8-11(36-20)13(35-19(28)33-10-6-4-9(5-7-10)25(29)30)14-12-15(34-18(27)24-12)16(22)21(23,37-14)17(26)31-3/h4-7,11-16H,8H2,1-3H3,(H,24,27)/t11-,12?,13-,14?,15?,16?,21?/m1/s1
InChIKeyPAVAXXXMJZEPCD-AEYKDJFPSA-N
XLogP1.68
TPSA170.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate with MolForge

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Related Compounds

methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 158126618
methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate
CID 162455308
[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate
CID 98528602
N-[1-[[(2R,3R,4R)-6-methoxycarbonyl-3-methyl-2-[(S)-(4-nitrophenoxy)carbonyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-4-yl]amino]ethylidene]-methylboronamidic acid
CID 158308812
(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
CID 155676835
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
CID 173145428
N-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide
CID 101237233
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 118300219) is methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate is COC(=O)C1(F)OC([C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H]2COC(C)(C)O2)C2NC(=O)OC2C1F.
What is the InChIKey of methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is PAVAXXXMJZEPCD-AEYKDJFPSA-N. The full InChI is InChI=1S/C21H22F2N2O12/c1-20(2)32-8-11(36-20)13(35-19(28)33-10-6-4-9(5-7-10)25(29)30)14-12-15(34-18(27)24-12)16(22)21(23,37-14)17(26)31-3/h4-7,11-16H,8H2,1-3H3,(H,24,27)/t11-,12?,13-,14?,15?,16?,21?/m1/s1.
What are the key properties of methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 532.41 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 118300219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).