(3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C15H26N2O3 — CID 120682336

IUPAC(3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)N(C)C
InChIInChI=1S/C15H26N2O3/c1-10(2)12(16(3)4)13(18)17-8-11-6-5-7-15(11,9-17)14(19)20/h10-12H,5-9H2,1-4H3,(H,19,20)/t11-,12-,15+/m0/s1
InChIKeyWGTNOHBKCGCKLI-SLEUVZQESA-N
MW282.38 g/mol
LogP1.29
Rot. Bonds4

About (3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682336) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is (3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682336
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name(3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)N(C)C
InChIInChI=1S/C15H26N2O3/c1-10(2)12(16(3)4)13(18)17-8-11-6-5-7-15(11,9-17)14(19)20/h10-12H,5-9H2,1-4H3,(H,19,20)/t11-,12-,15+/m0/s1
InChIKeyWGTNOHBKCGCKLI-SLEUVZQESA-N
XLogP1.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683278
(3aS,6aR)-2-(2-acetamidopropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684042
(3aS,6aR)-2-[2-(2-methylpropylsulfonyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681902
(3aS,6aR)-2-[2-(2-ethoxyethoxy)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683306
(3aS,6aR)-2-(1-methylcyclopentanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682511
(3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683588
(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683762
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-[1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680373
(3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682749
(3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682356
(3aS,6aR)-2-(2-pyridin-3-yloxypropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683855

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682336) is (3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)N(C)C.
What is the InChIKey of (3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is WGTNOHBKCGCKLI-SLEUVZQESA-N. The full InChI is InChI=1S/C15H26N2O3/c1-10(2)12(16(3)4)13(18)17-8-11-6-5-7-15(11,9-17)14(19)20/h10-12H,5-9H2,1-4H3,(H,19,20)/t11-,12-,15+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).