N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide

C17H22N2O5 — CID 99714449

IUPACN-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide
SMILESCCO[C@H]1C[C@H](N(C)C(=O)c2ccc([N+](=O)[O-])c(O)c2)C12CCC2
InChIInChI=1S/C17H22N2O5/c1-3-24-15-10-14(17(15)7-4-8-17)18(2)16(21)11-5-6-12(19(22)23)13(20)9-11/h5-6,9,14-15,20H,3-4,7-8,10H2,1-2H3/t14-,15-/m0/s1
InChIKeyBCBBIPLQKAEXOY-GJZGRUSLSA-N
MW334.37 g/mol
LogP2.72
Rot. Bonds5

About N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide

N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide (PubChem CID 99714449) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide
PubChem CID99714449
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC NameN-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide
SMILESCCO[C@H]1C[C@H](N(C)C(=O)c2ccc([N+](=O)[O-])c(O)c2)C12CCC2
InChIInChI=1S/C17H22N2O5/c1-3-24-15-10-14(17(15)7-4-8-17)18(2)16(21)11-5-6-12(19(22)23)13(20)9-11/h5-6,9,14-15,20H,3-4,7-8,10H2,1-2H3/t14-,15-/m0/s1
InChIKeyBCBBIPLQKAEXOY-GJZGRUSLSA-N
XLogP2.72
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.72
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-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide
CID 99714450
N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 99697666
N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-fluoro-N-methyl-4-nitrobenzamide
CID 99810996
N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N,3-dimethyl-2-nitrobenzamide
CID 99810315
1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea
CID 124616828
N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide
CID 99810410
N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 99811003
N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99621399
N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 99706432
4,5-dichloro-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1H-pyrrole-2-carboxamide
CID 99810417
3-hydroxy-N-methyl-4-nitro-N-propylbenzamide
CID 113228241
2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide
CID 124740198

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide?
The IUPAC name of N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide (CID 99714449) is N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide is CCO[C@H]1C[C@H](N(C)C(=O)c2ccc([N+](=O)[O-])c(O)c2)C12CCC2.
What is the InChIKey of N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide?
The InChIKey is BCBBIPLQKAEXOY-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-24-15-10-14(17(15)7-4-8-17)18(2)16(21)11-5-6-12(19(22)23)13(20)9-11/h5-6,9,14-15,20H,3-4,7-8,10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide?
N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide has a molecular weight of 334.37 g/mol, XLogP of 2.72, 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-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 99714449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).