3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid

C12H15N3O5 — CID 63133663

IUPAC3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)C1
InChIInChI=1S/C12H15N3O5/c1-12(11(17)18)3-2-4-14(7-12)10(16)9-5-8(6-13-9)15(19)20/h5-6,13H,2-4,7H2,1H3,(H,17,18)
InChIKeyIJWPSNFNJPNNNV-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.25
Rot. Bonds3

About 3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid

3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid (PubChem CID 63133663) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
PubChem CID63133663
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)C1
InChIInChI=1S/C12H15N3O5/c1-12(11(17)18)3-2-4-14(7-12)10(16)9-5-8(6-13-9)15(19)20/h5-6,13H,2-4,7H2,1H3,(H,17,18)
InChIKeyIJWPSNFNJPNNNV-UHFFFAOYSA-N
XLogP1.25
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.25
H-Bond Donors ≤ 52
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

3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid
CID 63133702
2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 83075644
1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone
CID 28740871
3-methyl-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 63134382
(3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone
CID 55185703
3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid
CID 63133997
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
1-(4-hydroxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55166833
2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 79615664
[3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 80661294
3-methyl-1-(3,4,5-trifluorobenzoyl)piperidine-3-carboxylic acid
CID 63187130
2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 81103306

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid (CID 63133663) is 3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)C1.
What is the InChIKey of 3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is IJWPSNFNJPNNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-12(11(17)18)3-2-4-14(7-12)10(16)9-5-8(6-13-9)15(19)20/h5-6,13H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid?
3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 63133663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).