(3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C16H18FNO4 — CID 129468139

IUPAC(3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(F)cc1C(=O)N1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)O
InChIInChI=1S/C16H18FNO4/c1-22-13-6-5-10(17)7-12(13)15(19)18-8-9-3-2-4-11(9)14(18)16(20)21/h5-7,9,11,14H,2-4,8H2,1H3,(H,20,21)/t9-,11-,14+/m0/s1
InChIKeyDAQPNBJSDXWUGI-NURSFMCSSA-N
MW307.32 g/mol
LogP2.16
Rot. Bonds3

About (3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

(3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 129468139) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is (3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID129468139
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name(3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(F)cc1C(=O)N1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)O
InChIInChI=1S/C16H18FNO4/c1-22-13-6-5-10(17)7-12(13)15(19)18-8-9-3-2-4-11(9)14(18)16(20)21/h5-7,9,11,14H,2-4,8H2,1H3,(H,20,21)/t9-,11-,14+/m0/s1
InChIKeyDAQPNBJSDXWUGI-NURSFMCSSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 129468139) is (3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is COc1ccc(F)cc1C(=O)N1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)O.
What is the InChIKey of (3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is DAQPNBJSDXWUGI-NURSFMCSSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-22-13-6-5-10(17)7-12(13)15(19)18-8-9-3-2-4-11(9)14(18)16(20)21/h5-7,9,11,14H,2-4,8H2,1H3,(H,20,21)/t9-,11-,14+/m0/s1.
What are the key properties of (3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
(3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 307.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 129468139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).