N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide

C16H22N2O5 — CID 99706432

IUPACN-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide
SMILESCCO[C@H]1C[C@H](N(C)C(=O)c2cccc([N+](=O)[O-])c2O)C1(C)C
InChIInChI=1S/C16H22N2O5/c1-5-23-13-9-12(16(13,2)3)17(4)15(20)10-7-6-8-11(14(10)19)18(21)22/h6-8,12-13,19H,5,9H2,1-4H3/t12-,13-/m0/s1
InChIKeyJVDBQHBLHIEIRE-STQMWFEESA-N
MW322.36 g/mol
LogP2.58
Rot. Bonds5

About N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide

N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide (PubChem CID 99706432) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide
PubChem CID99706432
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC NameN-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide
SMILESCCO[C@H]1C[C@H](N(C)C(=O)c2cccc([N+](=O)[O-])c2O)C1(C)C
InChIInChI=1S/C16H22N2O5/c1-5-23-13-9-12(16(13,2)3)17(4)15(20)10-7-6-8-11(14(10)19)18(21)22/h6-8,12-13,19H,5,9H2,1-4H3/t12-,13-/m0/s1
InChIKeyJVDBQHBLHIEIRE-STQMWFEESA-N
XLogP2.58
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.58
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'}

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Related Compounds

N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide
CID 99810315
N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 99706441
3-N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 119137843
2-hydroxy-N-methyl-3-nitro-N-[(3S)-oxolan-3-yl]benzamide
CID 99716959
ethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate
CID 103746415
N-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 103820481
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-(cyclobutylmethyl)-N-ethyl-2-hydroxy-3-nitrobenzamide
CID 107399084
N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide
CID 99810996
3-(carbamoylamino)-N-(3-ethoxy-2,2-dimethylcyclobutyl)-N-methylbenzamide
CID 119137838
N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide
CID 99810410

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide (CID 99706432) is N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide is CCO[C@H]1C[C@H](N(C)C(=O)c2cccc([N+](=O)[O-])c2O)C1(C)C.
What is the InChIKey of N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide?
The InChIKey is JVDBQHBLHIEIRE-STQMWFEESA-N. The full InChI is InChI=1S/C16H22N2O5/c1-5-23-13-9-12(16(13,2)3)17(4)15(20)10-7-6-8-11(14(10)19)18(21)22/h6-8,12-13,19H,5,9H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide?
N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide has a molecular weight of 322.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 99706432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).