N-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide

C18H21N3O5 — CID 19241390

IUPACN-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
SMILESCC12CCC(C(=O)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3)C1=O)C2(C)C
InChIInChI=1S/C18H21N3O5/c1-17(2)13-8-9-18(17,3)16(24)20(15(13)23)10-14(22)19-11-4-6-12(7-5-11)21(25)26/h4-7,13H,8-10H2,1-3H3,(H,19,22)
InChIKeyAESOHHAZCHDAEU-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.34
Rot. Bonds4

About N-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide

N-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide (PubChem CID 19241390) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
PubChem CID19241390
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC NameN-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
SMILESCC12CCC(C(=O)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3)C1=O)C2(C)C
InChIInChI=1S/C18H21N3O5/c1-17(2)13-8-9-18(17,3)16(24)20(15(13)23)10-14(22)19-11-4-6-12(7-5-11)21(25)26/h4-7,13H,8-10H2,1-3H3,(H,19,22)
InChIKeyAESOHHAZCHDAEU-UHFFFAOYSA-N
XLogP2.34
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19241339
N-(2-methyl-4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19241398
N-(3-bromophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19241341
N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242052
2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(4-nitrophenyl)acetamide
CID 84571824
N-(5-chloro-2-methylphenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19241385
2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-(4-nitrophenyl)acetamide
CID 40841015
N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241824
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241810
ethyl 4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]benzoate
CID 19241750
2-(azocan-1-yl)-N-(4-nitrophenyl)acetamide
CID 8583783
2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate
CID 19241970

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide?
The IUPAC name of N-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide (CID 19241390) is N-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide.
What is the SMILES notation for N-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide?
The canonical SMILES for N-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide is CC12CCC(C(=O)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3)C1=O)C2(C)C.
What is the InChIKey of N-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide?
The InChIKey is AESOHHAZCHDAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-17(2)13-8-9-18(17,3)16(24)20(15(13)23)10-14(22)19-11-4-6-12(7-5-11)21(25)26/h4-7,13H,8-10H2,1-3H3,(H,19,22).
What are the key properties of N-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide?
N-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide has a molecular weight of 359.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide is sourced from PubChem (CID 19241390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).