ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate

C17H24N2O4 — CID 175096707

IUPACethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate
SMILESCCOC(=O)c1cc(N2CC[C@H](CC)C[C@@H]2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O4/c1-4-13-8-9-18(12(3)10-13)14-6-7-16(19(21)22)15(11-14)17(20)23-5-2/h6-7,11-13H,4-5,8-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyGCRPQSSKJJYWLL-STQMWFEESA-N
MW320.39 g/mol
LogP3.79
Rot. Bonds5

About ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate

ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate (PubChem CID 175096707) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate
PubChem CID175096707
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nameethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate
SMILESCCOC(=O)c1cc(N2CC[C@H](CC)C[C@@H]2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O4/c1-4-13-8-9-18(12(3)10-13)14-6-7-16(19(21)22)15(11-14)17(20)23-5-2/h6-7,11-13H,4-5,8-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyGCRPQSSKJJYWLL-STQMWFEESA-N
XLogP3.79
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
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

1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 122058970
sodium;5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide;5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzoate;ethyl 5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzoate
CID 167667941
(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid
CID 175104628
ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid
CID 122064608
ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate
CID 133360562
1-(3-ethoxycarbonyl-4-nitrophenyl)-5-methylpiperidine-3-carboxylic acid
CID 122106954
sodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate
CID 167590551
ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate
CID 133360805
5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide
CID 152723286
methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate
CID 133428265
ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 133360841

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate?
The IUPAC name of ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate (CID 175096707) is ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate.
What is the SMILES notation for ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate?
The canonical SMILES for ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate is CCOC(=O)c1cc(N2CC[C@H](CC)C[C@@H]2C)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate?
The InChIKey is GCRPQSSKJJYWLL-STQMWFEESA-N. The full InChI is InChI=1S/C17H24N2O4/c1-4-13-8-9-18(12(3)10-13)14-6-7-16(19(21)22)15(11-14)17(20)23-5-2/h6-7,11-13H,4-5,8-10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate?
ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate has a molecular weight of 320.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate is sourced from PubChem (CID 175096707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).