(3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C19H20N2O5 — CID 122045324

IUPAC(3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(Cc1ccc(-c3ccc([N+](=O)[O-])cc3)o1)C2
InChIInChI=1S/C19H20N2O5/c22-18(23)19-9-1-2-14(19)10-20(12-19)11-16-7-8-17(26-16)13-3-5-15(6-4-13)21(24)25/h3-8,14H,1-2,9-12H2,(H,22,23)/t14-,19+/m0/s1
InChIKeyXEEFXSWBULAIFN-IFXJQAMLSA-N
MW356.38 g/mol
LogP3.54
Rot. Bonds5

About (3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122045324) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122045324
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(Cc1ccc(-c3ccc([N+](=O)[O-])cc3)o1)C2
InChIInChI=1S/C19H20N2O5/c22-18(23)19-9-1-2-14(19)10-20(12-19)11-16-7-8-17(26-16)13-3-5-15(6-4-13)21(24)25/h3-8,14H,1-2,9-12H2,(H,22,23)/t14-,19+/m0/s1
InChIKeyXEEFXSWBULAIFN-IFXJQAMLSA-N
XLogP3.54
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122045324) is (3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(Cc1ccc(-c3ccc([N+](=O)[O-])cc3)o1)C2.
What is the InChIKey of (3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is XEEFXSWBULAIFN-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H20N2O5/c22-18(23)19-9-1-2-14(19)10-20(12-19)11-16-7-8-17(26-16)13-3-5-15(6-4-13)21(24)25/h3-8,14H,1-2,9-12H2,(H,22,23)/t14-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122045324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).