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

C15H15N3O4 — CID 122063085

IUPAC(3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESN#Cc1ccc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O4/c16-7-10-3-4-12(6-13(10)18(21)22)17-8-11-2-1-5-15(11,9-17)14(19)20/h3-4,6,11H,1-2,5,8-9H2,(H,19,20)/t11-,15+/m0/s1
InChIKeyDALIQBYFDOHANH-XHDPSFHLSA-N
MW301.30 g/mol
LogP2.16
Rot. Bonds3

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

(3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063085) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is (3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063085
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name(3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESN#Cc1ccc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O4/c16-7-10-3-4-12(6-13(10)18(21)22)17-8-11-2-1-5-15(11,9-17)14(19)20/h3-4,6,11H,1-2,5,8-9H2,(H,19,20)/t11-,15+/m0/s1
InChIKeyDALIQBYFDOHANH-XHDPSFHLSA-N
XLogP2.16
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.16
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

(3aS,6aR)-2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063493
(3aS,6aR)-2-(4-acetyl-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063466
(3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063123
(3aS,6aR)-2-(4-cyano-6-nitroquinolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063272
(3aS,6aR)-2-(6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063268
(3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063453
(3aS,6aR)-2-(3-methyl-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683422
4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile
CID 114678522
(3aS,6aR)-2-[(3-bromo-4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122093247
(3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 137168796
1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318429
(3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681921

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063085) is (3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is N#Cc1ccc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1[N+](=O)[O-].
What is the InChIKey of (3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is DALIQBYFDOHANH-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H15N3O4/c16-7-10-3-4-12(6-13(10)18(21)22)17-8-11-2-1-5-15(11,9-17)14(19)20/h3-4,6,11H,1-2,5,8-9H2,(H,19,20)/t11-,15+/m0/s1.
What are the key properties of (3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).