(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid

C16H21N3O6 — CID 175104628

IUPAC(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid
SMILESCCOC(=O)c1cc(N2CCN(C(=O)O)C[C@H]2CC)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O6/c1-3-11-10-17(16(21)22)7-8-18(11)12-5-6-14(19(23)24)13(9-12)15(20)25-4-2/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyNCUBAZUJEAZKHK-LLVKDONJSA-N
MW351.36 g/mol
LogP2.35
Rot. Bonds5

About (3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid

(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid (PubChem CID 175104628) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is (3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid
PubChem CID175104628
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Name(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid
SMILESCCOC(=O)c1cc(N2CCN(C(=O)O)C[C@H]2CC)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O6/c1-3-11-10-17(16(21)22)7-8-18(11)12-5-6-14(19(23)24)13(9-12)15(20)25-4-2/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyNCUBAZUJEAZKHK-LLVKDONJSA-N
XLogP2.35
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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
5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid
CID 167590552
1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 122058970
1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid
CID 122064608
(3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid
CID 170317837
4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid
CID 170317841
4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperidine-1-carboxylic acid
CID 175095993
ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate
CID 175096707
sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate
CID 171726172
ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
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
1-(3-ethoxycarbonyl-4-nitrophenyl)-5-methylpiperidine-3-carboxylic acid
CID 122106954

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid (CID 175104628) is (3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid is CCOC(=O)c1cc(N2CCN(C(=O)O)C[C@H]2CC)ccc1[N+](=O)[O-].
What is the InChIKey of (3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid?
The InChIKey is NCUBAZUJEAZKHK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-3-11-10-17(16(21)22)7-8-18(11)12-5-6-14(19(23)24)13(9-12)15(20)25-4-2/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,21,22)/t11-/m1/s1.
What are the key properties of (3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid?
(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175104628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).