4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid

C15H20N4O4 — CID 166791983

IUPAC4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1
InChIInChI=1S/C15H20N4O4/c20-15(21)18-9-7-16(8-10-18)12-3-4-13(19(22)23)14(11-12)17-5-1-2-6-17/h3-4,11H,1-2,5-10H2,(H,20,21)
InChIKeyPEAQSNAWLCBBNR-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.00
Rot. Bonds3

About 4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid

4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid (PubChem CID 166791983) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
PubChem CID166791983
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1
InChIInChI=1S/C15H20N4O4/c20-15(21)18-9-7-16(8-10-18)12-3-4-13(19(22)23)14(11-12)17-5-1-2-6-17/h3-4,11H,1-2,5-10H2,(H,20,21)
InChIKeyPEAQSNAWLCBBNR-UHFFFAOYSA-N
XLogP2.00
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.00
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

5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 154929721
(4-methylphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2960842
(4-bromophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2887650
(5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 166792027
1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 2979481
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2942927
(2,5-dichlorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2972663
naphthalen-1-yl-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 5174506
2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2951905
1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 168512953
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2867505

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid (CID 166791983) is 4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1.
What is the InChIKey of 4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid?
The InChIKey is PEAQSNAWLCBBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c20-15(21)18-9-7-16(8-10-18)12-3-4-13(19(22)23)14(11-12)17-5-1-2-6-17/h3-4,11H,1-2,5-10H2,(H,20,21).
What are the key properties of 4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid?
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 166791983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).