1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid

C13H15N3O5 — CID 119166080

IUPAC1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESNc1c(C(=O)N2CCC(C(=O)O)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c14-11-9(2-1-3-10(11)16(20)21)12(17)15-6-4-8(5-7-15)13(18)19/h1-3,8H,4-7,14H2,(H,18,19)
InChIKeyZQUYWGIVBPZPPF-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.11
Rot. Bonds3

About 1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid

1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid (PubChem CID 119166080) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid
PubChem CID119166080
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESNc1c(C(=O)N2CCC(C(=O)O)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c14-11-9(2-1-3-10(11)16(20)21)12(17)15-6-4-8(5-7-15)13(18)19/h1-3,8H,4-7,14H2,(H,18,19)
InChIKeyZQUYWGIVBPZPPF-UHFFFAOYSA-N
XLogP1.11
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778737
(2-amino-3-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 115678709
1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349839
[3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone
CID 119484634
(2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone
CID 115679111
(2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115696688
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone
CID 119415708
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119415707
1-(2-aminobenzoyl)piperidine-4-carboxylic acid
CID 1211390
(2-amino-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 119577850
1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 120533899
(2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 115936768

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid (CID 119166080) is 1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid is Nc1c(C(=O)N2CCC(C(=O)O)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid?
The InChIKey is ZQUYWGIVBPZPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c14-11-9(2-1-3-10(11)16(20)21)12(17)15-6-4-8(5-7-15)13(18)19/h1-3,8H,4-7,14H2,(H,18,19).
What are the key properties of 1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid?
1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 119166080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).