4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid

C14H16N2O6 — CID 119252038

IUPAC4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C14H16N2O6/c1-9-8-10(16(21)22)2-3-11(9)12(17)15-6-4-14(20,5-7-15)13(18)19/h2-3,8,20H,4-7H2,1H3,(H,18,19)
InChIKeyQTHJPVXCZSSAJD-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.95
Rot. Bonds3

About 4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid

4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid (PubChem CID 119252038) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid
PubChem CID119252038
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C14H16N2O6/c1-9-8-10(16(21)22)2-3-11(9)12(17)15-6-4-14(20,5-7-15)13(18)19/h2-3,8,20H,4-7H2,1H3,(H,18,19)
InChIKeyQTHJPVXCZSSAJD-UHFFFAOYSA-N
XLogP0.95
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
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

4-hydroxy-1-(2-methoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119250934
4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 120687960
2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 63336634
(3,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 79506096
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
(2-amino-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930359
(3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 103575990
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 80667020
4-hydroxy-1-(4-methoxy-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119251933
1-(3-chloro-4-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251452
1-[2-(3,4-dimethylbenzoyl)benzoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250951

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid (CID 119252038) is 4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid is Cc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(O)(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid?
The InChIKey is QTHJPVXCZSSAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-9-8-10(16(21)22)2-3-11(9)12(17)15-6-4-14(20,5-7-15)13(18)19/h2-3,8,20H,4-7H2,1H3,(H,18,19).
What are the key properties of 4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid?
4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid has a molecular weight of 308.29 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 119252038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).