2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C13H16N2O4S — CID 102895839

IUPAC2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4S/c16-13(17)12-10-3-1-2-9(10)6-14(12)5-8-4-11(15(18)19)20-7-8/h4,7,9-10,12H,1-3,5-6H2,(H,16,17)
InChIKeyUSHALZABZXCTAU-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.34
Rot. Bonds4

About 2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102895839) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102895839
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4S/c16-13(17)12-10-3-1-2-9(10)6-14(12)5-8-4-11(15(18)19)20-7-8/h4,7,9-10,12H,1-3,5-6H2,(H,16,17)
InChIKeyUSHALZABZXCTAU-UHFFFAOYSA-N
XLogP2.34
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.34
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

2-[(3,5-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895215
2-[(4-bromo-3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895881
2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 107882976
(3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide
CID 95308262
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895474
2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895978
1-[(5-nitrothiophen-3-yl)methyl]piperidin-3-ol
CID 110899702
2-[(3-hydroxy-4-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895997
2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79606318
5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65071912
1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-ol
CID 47256487
2-[(2,4-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895977

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102895839) is 2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1Cc1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is USHALZABZXCTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-13(17)12-10-3-1-2-9(10)6-14(12)5-8-4-11(15(18)19)20-7-8/h4,7,9-10,12H,1-3,5-6H2,(H,16,17).
What are the key properties of 2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102895839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).