methyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate

C21H24N2O6 — CID 66610191

IUPACmethyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(C(=O)NCC(=O)c4ccc([N+](=O)[O-])cc4)(C3)C1)C2
InChIInChI=1S/C21H24N2O6/c1-29-19(26)21-9-13-6-14(10-21)8-20(7-13,12-21)18(25)22-11-17(24)15-2-4-16(5-3-15)23(27)28/h2-5,13-14H,6-12H2,1H3,(H,22,25)
InChIKeyVHGSLKGBSWRZMR-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.65
Rot. Bonds6

About methyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate

methyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate (PubChem CID 66610191) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate
PubChem CID66610191
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Namemethyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(C(=O)NCC(=O)c4ccc([N+](=O)[O-])cc4)(C3)C1)C2
InChIInChI=1S/C21H24N2O6/c1-29-19(26)21-9-13-6-14(10-21)8-20(7-13,12-21)18(25)22-11-17(24)15-2-4-16(5-3-15)23(27)28/h2-5,13-14H,6-12H2,1H3,(H,22,25)
InChIKeyVHGSLKGBSWRZMR-UHFFFAOYSA-N
XLogP2.65
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate?
The IUPAC name of methyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate (CID 66610191) is methyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate is COC(=O)C12CC3CC(CC(C(=O)NCC(=O)c4ccc([N+](=O)[O-])cc4)(C3)C1)C2.
What is the InChIKey of methyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate?
The InChIKey is VHGSLKGBSWRZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-29-19(26)21-9-13-6-14(10-21)8-20(7-13,12-21)18(25)22-11-17(24)15-2-4-16(5-3-15)23(27)28/h2-5,13-14H,6-12H2,1H3,(H,22,25).
What are the key properties of methyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate?
methyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate is sourced from PubChem (CID 66610191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).