(3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C15H15FN2O5 — CID 120682841

IUPAC(3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1ccc([N+](=O)[O-])cc1F)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H15FN2O5/c16-12-6-10(18(22)23)3-4-11(12)13(19)17-7-9-2-1-5-15(9,8-17)14(20)21/h3-4,6,9H,1-2,5,7-8H2,(H,20,21)/t9-,15+/m0/s1
InChIKeyKYRGWHOTBNMUTI-BJOHPYRUSA-N
MW322.29 g/mol
LogP2.06
Rot. Bonds3

About (3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682841) has the molecular formula C15H15FN2O5 and a molecular weight of 322.29 g/mol. Its IUPAC name is (3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682841
Molecular FormulaC15H15FN2O5
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name(3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1ccc([N+](=O)[O-])cc1F)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H15FN2O5/c16-12-6-10(18(22)23)3-4-11(12)13(19)17-7-9-2-1-5-15(9,8-17)14(20)21/h3-4,6,9H,1-2,5,7-8H2,(H,20,21)/t9-,15+/m0/s1
InChIKeyKYRGWHOTBNMUTI-BJOHPYRUSA-N
XLogP2.06
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
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

(3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682761
(3aS,6aR)-2-(3-methyl-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683422
1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345
(3aS,6aR)-2-(4-bromo-2,6-difluorobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682957
(3aS,6aR)-2-(3-fluoro-4-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681939
(2-fluoro-4-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874836
(2-fluoro-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 54980290
(2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95616214
(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535777
(3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683647
(3aS,6aR)-2-(5-ethoxy-4-methoxy-2-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682237
(3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682438

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682841) is (3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(c1ccc([N+](=O)[O-])cc1F)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is KYRGWHOTBNMUTI-BJOHPYRUSA-N. The full InChI is InChI=1S/C15H15FN2O5/c16-12-6-10(18(22)23)3-4-11(12)13(19)17-7-9-2-1-5-15(9,8-17)14(20)21/h3-4,6,9H,1-2,5,7-8H2,(H,20,21)/t9-,15+/m0/s1.
What are the key properties of (3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 322.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).