4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid

C15H18N2O6 — CID 123545705

IUPAC4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(C2CCN(C(=O)O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O6/c1-2-23-14(18)11-3-4-12(13(9-11)17(21)22)10-5-7-16(8-6-10)15(19)20/h3-4,9-10H,2,5-8H2,1H3,(H,19,20)
InChIKeyLAXOSGUOFXVBIU-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.63
Rot. Bonds4

About 4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid

4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid (PubChem CID 123545705) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid
PubChem CID123545705
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(C2CCN(C(=O)O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O6/c1-2-23-14(18)11-3-4-12(13(9-11)17(21)22)10-5-7-16(8-6-10)15(19)20/h3-4,9-10H,2,5-8H2,1H3,(H,19,20)
InChIKeyLAXOSGUOFXVBIU-UHFFFAOYSA-N
XLogP2.63
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.63
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

ethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate
CID 174685959
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate
CID 132593814
ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
CID 100804415
4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid
CID 175095993
ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709067
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid (CID 123545705) is 4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid is CCOC(=O)c1ccc(C2CCN(C(=O)O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid?
The InChIKey is LAXOSGUOFXVBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-2-23-14(18)11-3-4-12(13(9-11)17(21)22)10-5-7-16(8-6-10)15(19)20/h3-4,9-10H,2,5-8H2,1H3,(H,19,20).
What are the key properties of 4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid?
4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid has a molecular weight of 322.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 123545705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).