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

C17H21FN2O4 — CID 122076626

IUPAC(3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCOc1cc(F)ccc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H21FN2O4/c1-2-24-14-8-12(18)5-6-13(14)19-16(23)20-9-11-4-3-7-17(11,10-20)15(21)22/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,19,23)(H,21,22)/t11-,17+/m0/s1
InChIKeyMHSVLYWPDJNPFG-APPDUMDISA-N
MW336.36 g/mol
LogP2.94
Rot. Bonds4

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

(3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122076626) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is (3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122076626
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name(3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCOc1cc(F)ccc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H21FN2O4/c1-2-24-14-8-12(18)5-6-13(14)19-16(23)20-9-11-4-3-7-17(11,10-20)15(21)22/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,19,23)(H,21,22)/t11-,17+/m0/s1
InChIKeyMHSVLYWPDJNPFG-APPDUMDISA-N
XLogP2.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122076626) is (3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCOc1cc(F)ccc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is MHSVLYWPDJNPFG-APPDUMDISA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-2-24-14-8-12(18)5-6-13(14)19-16(23)20-9-11-4-3-7-17(11,10-20)15(21)22/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,19,23)(H,21,22)/t11-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 336.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122076626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).