[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate

C21H26N2O6 — CID 3511928

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESCOc1ccc(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N2O6/c1-28-16-2-3-17(18(7-16)23(26)27)22-19(24)12-29-20(25)11-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,13-15H,4-6,8-12H2,1H3,(H,22,24)
InChIKeyYNJRFUJTYVYNBC-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.69
Rot. Bonds7

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate (PubChem CID 3511928) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
PubChem CID3511928
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESCOc1ccc(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N2O6/c1-28-16-2-3-17(18(7-16)23(26)27)22-19(24)12-29-20(25)11-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,13-15H,4-6,8-12H2,1H3,(H,22,24)
InChIKeyYNJRFUJTYVYNBC-UHFFFAOYSA-N
XLogP3.69
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.69
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 [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate (CID 3511928) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate is COc1ccc(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate?
The InChIKey is YNJRFUJTYVYNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-28-16-2-3-17(18(7-16)23(26)27)22-19(24)12-29-20(25)11-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,13-15H,4-6,8-12H2,1H3,(H,22,24).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate has a molecular weight of 402.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 3511928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).