1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid

C14H17N3O5 — CID 119349839

IUPAC1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(C(=O)O)CC2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O5/c1-8-6-10(12(15)11(7-8)17(21)22)13(18)16-4-2-9(3-5-16)14(19)20/h6-7,9H,2-5,15H2,1H3,(H,19,20)
InChIKeyRNFLWBOLYZDTFK-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.42
Rot. Bonds3

About 1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid

1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid (PubChem CID 119349839) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
PubChem CID119349839
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(C(=O)O)CC2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O5/c1-8-6-10(12(15)11(7-8)17(21)22)13(18)16-4-2-9(3-5-16)14(19)20/h6-7,9H,2-5,15H2,1H3,(H,19,20)
InChIKeyRNFLWBOLYZDTFK-UHFFFAOYSA-N
XLogP1.42
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.42
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-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778742
1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119166080
(2-amino-5-methyl-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119491320
[3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone
CID 119595193
(2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone
CID 124888559
(2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 129398386
1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349870
1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 119166123
(2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544910
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
1-(2,4,6-trimethyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 120512295
1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 119355289

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid (CID 119349839) is 1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid is Cc1cc(C(=O)N2CCC(C(=O)O)CC2)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid?
The InChIKey is RNFLWBOLYZDTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-8-6-10(12(15)11(7-8)17(21)22)13(18)16-4-2-9(3-5-16)14(19)20/h6-7,9H,2-5,15H2,1H3,(H,19,20).
What are the key properties of 1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid?
1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 119349839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).