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

C17H21NO5 — CID 129469043

IUPAC(3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCOc1cccc(OCC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)O)c1
InChIInChI=1S/C17H21NO5/c1-22-12-5-3-6-13(8-12)23-10-15(19)18-9-11-4-2-7-14(11)16(18)17(20)21/h3,5-6,8,11,14,16H,2,4,7,9-10H2,1H3,(H,20,21)/t11-,14+,16+/m0/s1
InChIKeyQFWWJTXIHFJJQG-SGIREYDYSA-N
MW319.36 g/mol
LogP1.79
Rot. Bonds5

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

(3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 129469043) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID129469043
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCOc1cccc(OCC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)O)c1
InChIInChI=1S/C17H21NO5/c1-22-12-5-3-6-13(8-12)23-10-15(19)18-9-11-4-2-7-14(11)16(18)17(20)21/h3,5-6,8,11,14,16H,2,4,7,9-10H2,1H3,(H,20,21)/t11-,14+,16+/m0/s1
InChIKeyQFWWJTXIHFJJQG-SGIREYDYSA-N
XLogP1.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

(2R)-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 39165023
2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891612
4-[2-(3-methoxyphenoxy)acetyl]morpholine-3-carboxylic acid
CID 119216678
2-(3-methoxyphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124574816
1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 155499186
(3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342125
3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 3284316
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 124687501
(1R)-2-[2-(3-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467299
2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895378
1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 154920719
2-[2-(2,2,2-trifluoroethoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 103206270

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 129469043) is (3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is COc1cccc(OCC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)O)c1.
What is the InChIKey of (3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is QFWWJTXIHFJJQG-SGIREYDYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-22-12-5-3-6-13(8-12)23-10-15(19)18-9-11-4-2-7-14(11)16(18)17(20)21/h3,5-6,8,11,14,16H,2,4,7,9-10H2,1H3,(H,20,21)/t11-,14+,16+/m0/s1.
What are the key properties of (3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
(3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 129469043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).