4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid

C13H15N3O6 — CID 138505197

IUPAC4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
SMILESCOC(=O)c1ccc(N2CCN(C(=O)O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O6/c1-22-12(17)10-3-2-9(8-11(10)16(20)21)14-4-6-15(7-5-14)13(18)19/h2-3,8H,4-7H2,1H3,(H,18,19)
InChIKeyZTDNJGNOWNFPIS-UHFFFAOYSA-N
MW309.28 g/mol
LogP1.18
Rot. Bonds3

About 4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid

4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid (PubChem CID 138505197) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is 4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
PubChem CID138505197
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
SMILESCOC(=O)c1ccc(N2CCN(C(=O)O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O6/c1-22-12(17)10-3-2-9(8-11(10)16(20)21)14-4-6-15(7-5-14)13(18)19/h2-3,8H,4-7H2,1H3,(H,18,19)
InChIKeyZTDNJGNOWNFPIS-UHFFFAOYSA-N
XLogP1.18
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 51.18
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

methyl 2-nitro-4-[4-(1,2,2,3,3-pentafluoropropyl)piperazin-1-yl]benzoate
CID 175559386
methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate
CID 177332977
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
CID 36726166
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311
4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid
CID 103534328
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761
4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid
CID 118026042
4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
CID 86643841
2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 103496581
methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate
CID 133391198
1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone
CID 113423350

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid (CID 138505197) is 4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid is COC(=O)c1ccc(N2CCN(C(=O)O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid?
The InChIKey is ZTDNJGNOWNFPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6/c1-22-12(17)10-3-2-9(8-11(10)16(20)21)14-4-6-15(7-5-14)13(18)19/h2-3,8H,4-7H2,1H3,(H,18,19).
What are the key properties of 4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid?
4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid has a molecular weight of 309.28 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 138505197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).