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

C20H25N3O5 — CID 19241824

IUPACN-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
SMILESCC12CCC(C(=O)N(CCCC(=O)Nc3ccccc3[N+](=O)[O-])C1=O)C2(C)C
InChIInChI=1S/C20H25N3O5/c1-19(2)13-10-11-20(19,3)18(26)22(17(13)25)12-6-9-16(24)21-14-7-4-5-8-15(14)23(27)28/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,21,24)
InChIKeySISWOXMQPTTXHL-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.12
Rot. Bonds6

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

N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide (PubChem CID 19241824) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
PubChem CID19241824
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC NameN-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
SMILESCC12CCC(C(=O)N(CCCC(=O)Nc3ccccc3[N+](=O)[O-])C1=O)C2(C)C
InChIInChI=1S/C20H25N3O5/c1-19(2)13-10-11-20(19,3)18(26)22(17(13)25)12-6-9-16(24)21-14-7-4-5-8-15(14)23(27)28/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,21,24)
InChIKeySISWOXMQPTTXHL-UHFFFAOYSA-N
XLogP3.12
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.12
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-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241711
N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242052
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
N-(2-butoxyphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241961
N-(2-methyl-4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19241398
ethyl 4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]benzoate
CID 19241750
N-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242119
N-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19241390
6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide
CID 4756464
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241811
3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide
CID 100728562
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241899

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?
The IUPAC name of N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide (CID 19241824) is N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide.
What is the SMILES notation for N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?
The canonical SMILES for N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide is CC12CCC(C(=O)N(CCCC(=O)Nc3ccccc3[N+](=O)[O-])C1=O)C2(C)C.
What is the InChIKey of N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?
The InChIKey is SISWOXMQPTTXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-19(2)13-10-11-20(19,3)18(26)22(17(13)25)12-6-9-16(24)21-14-7-4-5-8-15(14)23(27)28/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,21,24).
What are the key properties of N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?
N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide has a molecular weight of 387.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide is sourced from PubChem (CID 19241824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).