(2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid

C15H18N2O5 — CID 122108496

IUPAC(2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C(=O)N1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C15H18N2O5/c1-9-7-10(2)13(17(21)22)8-11(9)14(18)16-6-4-3-5-12(16)15(19)20/h7-8,12H,3-6H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyKWWKDXTXBCQZMR-GFCCVEGCSA-N
MW306.32 g/mol
LogP2.29
Rot. Bonds3

About (2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid

(2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid (PubChem CID 122108496) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid
PubChem CID122108496
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C(=O)N1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C15H18N2O5/c1-9-7-10(2)13(17(21)22)8-11(9)14(18)16-6-4-3-5-12(16)15(19)20/h7-8,12H,3-6H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyKWWKDXTXBCQZMR-GFCCVEGCSA-N
XLogP2.29
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122112684
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137837
1-(2,5-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 18072995
(2R)-1-(2,5-dimethylthiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 79034345
1-(2-fluoro-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 62514425
1-(4-methoxy-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 119175727
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 16790921
1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 43629559
1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119357035
(2R)-1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119372210

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid (CID 122108496) is (2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid is Cc1cc(C)c([N+](=O)[O-])cc1C(=O)N1CCCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid?
The InChIKey is KWWKDXTXBCQZMR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-9-7-10(2)13(17(21)22)8-11(9)14(18)16-6-4-3-5-12(16)15(19)20/h7-8,12H,3-6H2,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid?
(2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 122108496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).