3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]piperidine-3-carboxylic acid

C14H19N3O4 — CID 103186257

IUPAC3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cnc(CC2(C(=O)O)CCCNC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-9-7-16-11(10(2)12(9)17(20)21)6-14(13(18)19)4-3-5-15-8-14/h7,15H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyDZUKHUXDZAJCFU-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.60
Rot. Bonds4

About 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]piperidine-3-carboxylic acid

3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]piperidine-3-carboxylic acid (PubChem CID 103186257) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]piperidine-3-carboxylic acid
PubChem CID103186257
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cnc(CC2(C(=O)O)CCCNC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-9-7-16-11(10(2)12(9)17(20)21)6-14(13(18)19)4-3-5-15-8-14/h7,15H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyDZUKHUXDZAJCFU-UHFFFAOYSA-N
XLogP1.60
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]piperidine-3-carboxylic acid (CID 103186257) is 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]piperidine-3-carboxylic acid is Cc1cnc(CC2(C(=O)O)CCCNC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is DZUKHUXDZAJCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9-7-16-11(10(2)12(9)17(20)21)6-14(13(18)19)4-3-5-15-8-14/h7,15H,3-6,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]piperidine-3-carboxylic acid?
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 103186257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).