3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid

C12H14N2O6 — CID 63133997

IUPAC3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C12H14N2O6/c1-12(11(16)17)5-2-6-13(7-12)10(15)8-3-4-9(20-8)14(18)19/h3-4H,2,5-7H2,1H3,(H,16,17)
InChIKeyWWZLBZBLEBFFRM-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.51
Rot. Bonds3

About 3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid

3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid (PubChem CID 63133997) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid
PubChem CID63133997
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C12H14N2O6/c1-12(11(16)17)5-2-6-13(7-12)10(15)8-3-4-9(20-8)14(18)19/h3-4H,2,5-7H2,1H3,(H,16,17)
InChIKeyWWZLBZBLEBFFRM-UHFFFAOYSA-N
XLogP1.51
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
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

1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133539
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146284
3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid
CID 63137556
3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 63133883
2,8-diazaspiro[5.5]undecan-2-yl-(5-nitrofuran-2-yl)methanone
CID 102849848
[4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 115304279
3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid
CID 63133702
(5-nitrofuran-2-yl)-(1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 155534176
3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
CID 63133663
1-(furan-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133574
3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid
CID 63136944

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid (CID 63133997) is 3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)c2ccc([N+](=O)[O-])o2)C1.
What is the InChIKey of 3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is WWZLBZBLEBFFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-12(11(16)17)5-2-6-13(7-12)10(15)8-3-4-9(20-8)14(18)19/h3-4H,2,5-7H2,1H3,(H,16,17).
What are the key properties of 3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid?
3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 63133997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).