4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid

C17H22N2O6 — CID 175095993

IUPAC4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid
SMILESCCOC(=O)c1cc(C2CCN(C(=O)O)CC2CC)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O6/c1-3-11-10-18(17(21)22)8-7-13(11)12-5-6-15(19(23)24)14(9-12)16(20)25-4-2/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3,(H,21,22)
InChIKeyDKHGDTUZGZAABC-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.27
Rot. Bonds5

About 4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid

4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid (PubChem CID 175095993) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid
PubChem CID175095993
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid
SMILESCCOC(=O)c1cc(C2CCN(C(=O)O)CC2CC)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O6/c1-3-11-10-18(17(21)22)8-7-13(11)12-5-6-15(19(23)24)14(9-12)16(20)25-4-2/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3,(H,21,22)
InChIKeyDKHGDTUZGZAABC-UHFFFAOYSA-N
XLogP3.27
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.27
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

(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid
CID 175104628
1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid
CID 122064608
1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 122058970
ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid
CID 123545705
1-(3-ethoxycarbonyl-4-nitrophenyl)-5-methylpiperidine-3-carboxylic acid
CID 122106954
ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate
CID 175096707
ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate
CID 133360562
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531
ethyl 2-methyl-3-[methyl-[(2S)-oxetan-2-yl]amino]-4-nitrobenzoate
CID 155090346
ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate
CID 133360805
ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 9454739

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid?
The IUPAC name of 4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid (CID 175095993) is 4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid is CCOC(=O)c1cc(C2CCN(C(=O)O)CC2CC)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid?
The InChIKey is DKHGDTUZGZAABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-3-11-10-18(17(21)22)8-7-13(11)12-5-6-15(19(23)24)14(9-12)16(20)25-4-2/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3,(H,21,22).
What are the key properties of 4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid?
4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 175095993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).