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

C14H19N3O3 — CID 166259203

IUPAC(3R,3aS,6aR)-2-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCn1cc(CC(=O)N2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)O)cn1
InChIInChI=1S/C14H19N3O3/c1-16-7-9(6-15-16)5-12(18)17-8-10-3-2-4-11(10)13(17)14(19)20/h6-7,10-11,13H,2-5,8H2,1H3,(H,19,20)/t10-,11-,13+/m0/s1
InChIKeyHIUFDJXBTJCDJD-GMXVVIOVSA-N
MW277.32 g/mol
LogP0.67
Rot. Bonds3

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

(3R,3aS,6aR)-2-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 166259203) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3R,3aS,6aR)-2-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3R,3aS,6aR)-2-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID166259203
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(3R,3aS,6aR)-2-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCn1cc(CC(=O)N2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)O)cn1
InChIInChI=1S/C14H19N3O3/c1-16-7-9(6-15-16)5-12(18)17-8-10-3-2-4-11(10)13(17)14(19)20/h6-7,10-11,13H,2-5,8H2,1H3,(H,19,20)/t10-,11-,13+/m0/s1
InChIKeyHIUFDJXBTJCDJD-GMXVVIOVSA-N
XLogP0.67
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(1,3-dimethylpyrazole-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891454
(2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124829034
(2S,3aS,7aS)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124829033
(3S,3aS,6aR)-2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 141323765
2-(2-propan-2-ylsulfanylacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890624
2-(4-aminopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895540
2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890783
1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 124821384
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 124595842
2-(4-ethylpiperidine-4-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895675
2-(3-piperidin-4-ylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895645
2-(1-propylpyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891071

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-2-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3R,3aS,6aR)-2-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 166259203) is (3R,3aS,6aR)-2-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3R,3aS,6aR)-2-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3R,3aS,6aR)-2-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is Cn1cc(CC(=O)N2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)O)cn1.
What is the InChIKey of (3R,3aS,6aR)-2-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is HIUFDJXBTJCDJD-GMXVVIOVSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-16-7-9(6-15-16)5-12(18)17-8-10-3-2-4-11(10)13(17)14(19)20/h6-7,10-11,13H,2-5,8H2,1H3,(H,19,20)/t10-,11-,13+/m0/s1.
What are the key properties of (3R,3aS,6aR)-2-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
(3R,3aS,6aR)-2-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-2-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 166259203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).