methyl 3-acetamido-2-[3-carboxyoxy-1-(4-nitrophenoxy)carbonyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C20H22N2O12 — CID 142240212

IUPACmethyl 3-acetamido-2-[3-carboxyoxy-1-(4-nitrophenoxy)carbonyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=CCC(NC(C)=O)C(C(CCOC(=O)O)OC(=O)Oc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C20H22N2O12/c1-11(23)21-14-7-8-16(18(24)30-2)33-17(14)15(9-10-31-19(25)26)34-20(27)32-13-5-3-12(4-6-13)22(28)29/h3-6,8,14-15,17H,7,9-10H2,1-2H3,(H,21,23)(H,25,26)
InChIKeyLVNMJEYQGCOTJK-UHFFFAOYSA-N
MW482.40 g/mol
LogP1.91
Rot. Bonds9

About methyl 3-acetamido-2-[3-carboxyoxy-1-(4-nitrophenoxy)carbonyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl 3-acetamido-2-[3-carboxyoxy-1-(4-nitrophenoxy)carbonyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 142240212) has the molecular formula C20H22N2O12 and a molecular weight of 482.40 g/mol. Its IUPAC name is methyl 3-acetamido-2-[3-carboxyoxy-1-(4-nitrophenoxy)carbonyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-2-[3-carboxyoxy-1-(4-nitrophenoxy)carbonyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID142240212
Molecular FormulaC20H22N2O12
Molecular Weight482.40 g/mol
Exact Mass482.12
IUPAC Namemethyl 3-acetamido-2-[3-carboxyoxy-1-(4-nitrophenoxy)carbonyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=CCC(NC(C)=O)C(C(CCOC(=O)O)OC(=O)Oc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C20H22N2O12/c1-11(23)21-14-7-8-16(18(24)30-2)33-17(14)15(9-10-31-19(25)26)34-20(27)32-13-5-3-12(4-6-13)22(28)29/h3-6,8,14-15,17H,7,9-10H2,1-2H3,(H,21,23)(H,25,26)
InChIKeyLVNMJEYQGCOTJK-UHFFFAOYSA-N
XLogP1.91
TPSA189.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

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
(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate
CID 77247902
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
5-methylhexan-2-yl (4-nitrophenyl) carbonate
CID 54052953
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-2-[3-carboxyoxy-1-(4-nitrophenoxy)carbonyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl 3-acetamido-2-[3-carboxyoxy-1-(4-nitrophenoxy)carbonyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 142240212) is methyl 3-acetamido-2-[3-carboxyoxy-1-(4-nitrophenoxy)carbonyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl 3-acetamido-2-[3-carboxyoxy-1-(4-nitrophenoxy)carbonyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl 3-acetamido-2-[3-carboxyoxy-1-(4-nitrophenoxy)carbonyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=CCC(NC(C)=O)C(C(CCOC(=O)O)OC(=O)Oc2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of methyl 3-acetamido-2-[3-carboxyoxy-1-(4-nitrophenoxy)carbonyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is LVNMJEYQGCOTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O12/c1-11(23)21-14-7-8-16(18(24)30-2)33-17(14)15(9-10-31-19(25)26)34-20(27)32-13-5-3-12(4-6-13)22(28)29/h3-6,8,14-15,17H,7,9-10H2,1-2H3,(H,21,23)(H,25,26).
What are the key properties of methyl 3-acetamido-2-[3-carboxyoxy-1-(4-nitrophenoxy)carbonyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl 3-acetamido-2-[3-carboxyoxy-1-(4-nitrophenoxy)carbonyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 482.40 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-2-[3-carboxyoxy-1-(4-nitrophenoxy)carbonyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 142240212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).