N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide

C19H25FN2O4 — CID 99810996

IUPACN-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide
SMILESCCO[C@@H]1C[C@@H](N(C)C(=O)c2ccc([N+](=O)[O-])cc2F)C12CCCCC2
InChIInChI=1S/C19H25FN2O4/c1-3-26-17-12-16(19(17)9-5-4-6-10-19)21(2)18(23)14-8-7-13(22(24)25)11-15(14)20/h7-8,11,16-17H,3-6,9-10,12H2,1-2H3/t16-,17-/m1/s1
InChIKeyUAKFENKKHXGGRL-IAGOWNOFSA-N
MW364.42 g/mol
LogP3.93
Rot. Bonds5

About N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide

N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide (PubChem CID 99810996) has the molecular formula C19H25FN2O4 and a molecular weight of 364.42 g/mol. Its IUPAC name is N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide
PubChem CID99810996
Molecular FormulaC19H25FN2O4
Molecular Weight364.42 g/mol
Exact Mass364.18
IUPAC NameN-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide
SMILESCCO[C@@H]1C[C@@H](N(C)C(=O)c2ccc([N+](=O)[O-])cc2F)C12CCCCC2
InChIInChI=1S/C19H25FN2O4/c1-3-26-17-12-16(19(17)9-5-4-6-10-19)21(2)18(23)14-8-7-13(22(24)25)11-15(14)20/h7-8,11,16-17H,3-6,9-10,12H2,1-2H3/t16-,17-/m1/s1
InChIKeyUAKFENKKHXGGRL-IAGOWNOFSA-N
XLogP3.93
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide
CID 99810410
N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide
CID 99810315
N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide
CID 99714450
N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide
CID 99714449
N-cyclopentyl-N-ethyl-2-fluoro-4-nitrobenzamide
CID 87024573
4-(aminomethyl)-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methylbenzamide
CID 124683871
N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 99697666
4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide
CID 99810417
N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide
CID 104974655
2-amino-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methylacetamide
CID 119335015
N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide
CID 71873995
N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 99706432

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide?
The IUPAC name of N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide (CID 99810996) is N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide is CCO[C@@H]1C[C@@H](N(C)C(=O)c2ccc([N+](=O)[O-])cc2F)C12CCCCC2.
What is the InChIKey of N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide?
The InChIKey is UAKFENKKHXGGRL-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H25FN2O4/c1-3-26-17-12-16(19(17)9-5-4-6-10-19)21(2)18(23)14-8-7-13(22(24)25)11-15(14)20/h7-8,11,16-17H,3-6,9-10,12H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide?
N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide has a molecular weight of 364.42 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 99810996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).