(3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid

C11H12N2O5S — CID 78925309

IUPAC(3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2csc([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H12N2O5S/c14-10(8-4-9(13(17)18)19-6-8)12-3-1-2-7(5-12)11(15)16/h4,6-7H,1-3,5H2,(H,15,16)/t7-/m0/s1
InChIKeyQNWICXTXUPFJAY-ZETCQYMHSA-N
MW284.29 g/mol
LogP1.59
Rot. Bonds3

About (3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 78925309) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is (3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID78925309
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name(3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2csc([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H12N2O5S/c14-10(8-4-9(13(17)18)19-6-8)12-3-1-2-7(5-12)11(15)16/h4,6-7H,1-3,5H2,(H,15,16)/t7-/m0/s1
InChIKeyQNWICXTXUPFJAY-ZETCQYMHSA-N
XLogP1.59
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.59
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

(3R)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 81118673
[3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
CID 119595443
(5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63240649
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrothiophen-3-yl)methanone
CID 81483358
(3R)-1-(thiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 30044914
(3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone
CID 75392765
1-(3,5-dichlorobenzoyl)piperidine-3-carboxylic acid
CID 16774326
(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81120476
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
CID 119541104
(5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997241
1-(3,4-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107727974
1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167916

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid (CID 78925309) is (3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2csc([N+](=O)[O-])c2)C1.
What is the InChIKey of (3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is QNWICXTXUPFJAY-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12N2O5S/c14-10(8-4-9(13(17)18)19-6-8)12-3-1-2-7(5-12)11(15)16/h4,6-7H,1-3,5H2,(H,15,16)/t7-/m0/s1.
What are the key properties of (3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 284.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 78925309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).