methyl 2-[[2,2-dimethyl-6-[(4-nitrobenzoyl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamoylamino]benzoate

C24H25N3O10 — CID 5254944

IUPACmethyl 2-[[2,2-dimethyl-6-[(4-nitrobenzoyl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NC1OC(COC(=O)c2ccc([N+](=O)[O-])cc2)C2OC(C)(C)OC12
InChIInChI=1S/C24H25N3O10/c1-24(2)36-18-17(12-34-21(28)13-8-10-14(11-9-13)27(31)32)35-20(19(18)37-24)26-23(30)25-16-7-5-4-6-15(16)22(29)33-3/h4-11,17-20H,12H2,1-3H3,(H2,25,26,30)
InChIKeySPIOVWHVXSPSRI-UHFFFAOYSA-N
MW515.48 g/mol
LogP2.60
Rot. Bonds7

About methyl 2-[[2,2-dimethyl-6-[(4-nitrobenzoyl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamoylamino]benzoate

methyl 2-[[2,2-dimethyl-6-[(4-nitrobenzoyl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamoylamino]benzoate (PubChem CID 5254944) has the molecular formula C24H25N3O10 and a molecular weight of 515.48 g/mol. Its IUPAC name is methyl 2-[[2,2-dimethyl-6-[(4-nitrobenzoyl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2,2-dimethyl-6-[(4-nitrobenzoyl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamoylamino]benzoate
PubChem CID5254944
Molecular FormulaC24H25N3O10
Molecular Weight515.48 g/mol
Exact Mass515.15
IUPAC Namemethyl 2-[[2,2-dimethyl-6-[(4-nitrobenzoyl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NC1OC(COC(=O)c2ccc([N+](=O)[O-])cc2)C2OC(C)(C)OC12
InChIInChI=1S/C24H25N3O10/c1-24(2)36-18-17(12-34-21(28)13-8-10-14(11-9-13)27(31)32)35-20(19(18)37-24)26-23(30)25-16-7-5-4-6-15(16)22(29)33-3/h4-11,17-20H,12H2,1-3H3,(H2,25,26,30)
InChIKeySPIOVWHVXSPSRI-UHFFFAOYSA-N
XLogP2.60
TPSA164.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[2,2-dimethyl-6-[(4-nitrobenzoyl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,2-dimethyl-6-[(4-nitrobenzoyl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 2-[[2,2-dimethyl-6-[(4-nitrobenzoyl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamoylamino]benzoate (CID 5254944) is methyl 2-[[2,2-dimethyl-6-[(4-nitrobenzoyl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[2,2-dimethyl-6-[(4-nitrobenzoyl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[2,2-dimethyl-6-[(4-nitrobenzoyl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NC1OC(COC(=O)c2ccc([N+](=O)[O-])cc2)C2OC(C)(C)OC12.
What is the InChIKey of methyl 2-[[2,2-dimethyl-6-[(4-nitrobenzoyl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamoylamino]benzoate?
The InChIKey is SPIOVWHVXSPSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O10/c1-24(2)36-18-17(12-34-21(28)13-8-10-14(11-9-13)27(31)32)35-20(19(18)37-24)26-23(30)25-16-7-5-4-6-15(16)22(29)33-3/h4-11,17-20H,12H2,1-3H3,(H2,25,26,30).
What are the key properties of methyl 2-[[2,2-dimethyl-6-[(4-nitrobenzoyl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamoylamino]benzoate?
methyl 2-[[2,2-dimethyl-6-[(4-nitrobenzoyl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamoylamino]benzoate has a molecular weight of 515.48 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,2-dimethyl-6-[(4-nitrobenzoyl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]carbamoylamino]benzoate is sourced from PubChem (CID 5254944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).