N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide

C19H26N2O4 — CID 99810315

IUPACN-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide
SMILESCCO[C@@H]1C[C@H](N(C)C(=O)c2cccc(C)c2[N+](=O)[O-])C12CCCC2
InChIInChI=1S/C19H26N2O4/c1-4-25-16-12-15(19(16)10-5-6-11-19)20(3)18(22)14-9-7-8-13(2)17(14)21(23)24/h7-9,15-16H,4-6,10-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyLFWNSCOSGHLVMI-JKSUJKDBSA-N
MW346.43 g/mol
LogP3.71
Rot. Bonds5

About N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide

N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide (PubChem CID 99810315) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide
PubChem CID99810315
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC NameN-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide
SMILESCCO[C@@H]1C[C@H](N(C)C(=O)c2cccc(C)c2[N+](=O)[O-])C12CCCC2
InChIInChI=1S/C19H26N2O4/c1-4-25-16-12-15(19(16)10-5-6-11-19)20(3)18(22)14-9-7-8-13(2)17(14)21(23)24/h7-9,15-16H,4-6,10-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyLFWNSCOSGHLVMI-JKSUJKDBSA-N
XLogP3.71
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.71
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-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide
CID 99714450
N-(3-ethoxyspiro[3.3]heptan-1-yl)-N,2-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
CID 102559811
N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 99706432
6-(dimethylamino)-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methylpyridazine-3-carboxamide
CID 97317791
N-(azepan-4-yl)-N,3-dimethyl-2-nitrobenzamide
CID 107172411
N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 99697666
N,N-diethyl-3-methyl-2-nitrobenzamide
CID 2186690
4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide
CID 99810417
1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea
CID 124616828
2-amino-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methylacetamide
CID 119335015
methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate
CID 43409751
N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide
CID 71873995

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide?
The IUPAC name of N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide (CID 99810315) is N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide.
What is the SMILES notation for N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide?
The canonical SMILES for N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide is CCO[C@@H]1C[C@H](N(C)C(=O)c2cccc(C)c2[N+](=O)[O-])C12CCCC2.
What is the InChIKey of N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide?
The InChIKey is LFWNSCOSGHLVMI-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-4-25-16-12-15(19(16)10-5-6-11-19)20(3)18(22)14-9-7-8-13(2)17(14)21(23)24/h7-9,15-16H,4-6,10-12H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide?
N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide has a molecular weight of 346.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide is sourced from PubChem (CID 99810315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).