2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C12H14N2O5S — CID 83075571

IUPAC2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H14N2O5S/c1-2-12(11(16)17)6-3-7-13(12)10(15)8-4-5-9(20-8)14(18)19/h4-5H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyRFVPHRTVLJGOSB-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.13
Rot. Bonds4

About 2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 83075571) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID83075571
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H14N2O5S/c1-2-12(11(16)17)6-3-7-13(12)10(15)8-4-5-9(20-8)14(18)19/h4-5H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyRFVPHRTVLJGOSB-UHFFFAOYSA-N
XLogP2.13
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.13
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-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83058030
2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 83075644
N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43077005
2-ethyl-1-(1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 83075548
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83075807
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 120804313
1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83076119
2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 83058325
1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 107794821
2-ethyl-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 83076112

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 83075571) is 2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is RFVPHRTVLJGOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-2-12(11(16)17)6-3-7-13(12)10(15)8-4-5-9(20-8)14(18)19/h4-5H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 298.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83075571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).