3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenylpropanoic acid

C17H24N2O2 — CID 66207397

IUPAC3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenylpropanoic acid
SMILESCCC1C2CNCC2CN1CC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H24N2O2/c1-2-16-14-9-18-8-13(14)10-19(16)11-15(17(20)21)12-6-4-3-5-7-12/h3-7,13-16,18H,2,8-11H2,1H3,(H,20,21)
InChIKeyCAECABYWJDGHPG-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.78
Rot. Bonds5

About 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenylpropanoic acid

3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenylpropanoic acid (PubChem CID 66207397) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenylpropanoic acid
PubChem CID66207397
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenylpropanoic acid
SMILESCCC1C2CNCC2CN1CC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H24N2O2/c1-2-16-14-9-18-8-13(14)10-19(16)11-15(17(20)21)12-6-4-3-5-7-12/h3-7,13-16,18H,2,8-11H2,1H3,(H,20,21)
InChIKeyCAECABYWJDGHPG-UHFFFAOYSA-N
XLogP1.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Piperidineacetic acid, alpha-phenyl-
CID 86863
methyl (2R)-2-(4-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]acetate;hydrochloride
CID 49796216
methyl (2R)-2-phenyl-2-[(2S)-pyrrolidin-2-yl]acetate;hydrochloride
CID 49796218
methyl (2R)-2-phenyl-2-[(2R)-pyrrolidin-2-yl]acetate;hydrochloride
CID 49796197
methyl (2R)-2-(4-methylphenyl)-2-[(2R)-pyrrolidin-2-yl]acetate;hydrochloride
CID 49796217
2-Piperidineacetic acid, alpha-phenyl-, hydrochloride (1:1)
CID 68467674
Ritalinic acid, D-threo-
CID 10922012
methyl (2S)-2-phenyl-2-[(2R)-pyrrolidin-2-yl]acetate
CID 9794447
methyl (2S)-2-[(2R,5R)-5-[(1S)-2-methoxy-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-2-phenylacetate
CID 10992210
methyl (2R)-2-phenyl-2-[(2R)-pyrrolidin-2-yl]acetate
CID 9794449
L-erythro-Ritalinic Acid
CID 11042230
Methylphenidate acid hydrochloride
CID 49801997

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenylpropanoic acid?
The IUPAC name of 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenylpropanoic acid (CID 66207397) is 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenylpropanoic acid?
The canonical SMILES for 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenylpropanoic acid is CCC1C2CNCC2CN1CC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenylpropanoic acid?
The InChIKey is CAECABYWJDGHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-16-14-9-18-8-13(14)10-19(16)11-15(17(20)21)12-6-4-3-5-7-12/h3-7,13-16,18H,2,8-11H2,1H3,(H,20,21).
What are the key properties of 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenylpropanoic acid?
3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenylpropanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenylpropanoic acid is sourced from PubChem (CID 66207397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).