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

C16H27NO3 — CID 120683588

IUPAC(3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)CC(C)CC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H27NO3/c1-11(2)7-12(3)8-14(18)17-9-13-5-4-6-16(13,10-17)15(19)20/h11-13H,4-10H2,1-3H3,(H,19,20)/t12?,13-,16+/m0/s1
InChIKeyYSUQCOXMTXPMHN-XBUJOUKBSA-N
MW281.40 g/mol
LogP2.77
Rot. Bonds5

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

(3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683588) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683588
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)CC(C)CC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H27NO3/c1-11(2)7-12(3)8-14(18)17-9-13-5-4-6-16(13,10-17)15(19)20/h11-13H,4-10H2,1-3H3,(H,19,20)/t12?,13-,16+/m0/s1
InChIKeyYSUQCOXMTXPMHN-XBUJOUKBSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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-ethoxyacetyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683191
(3aS,6aR)-2-(3-methylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682270
(3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682215
(3aS,6aR)-2-[3-(3-fluorophenyl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683859
(3aS,6aR)-2-(3-cyclopentylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682941
(3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682336
(3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682757
(3aS,6aR)-2-[2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683278
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-(4-morpholin-4-yl-4-oxobutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683469
(3aS,6aR)-2-(2-acetamidopropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684042

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683588) is (3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC(C)CC(C)CC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is YSUQCOXMTXPMHN-XBUJOUKBSA-N. The full InChI is InChI=1S/C16H27NO3/c1-11(2)7-12(3)8-14(18)17-9-13-5-4-6-16(13,10-17)15(19)20/h11-13H,4-10H2,1-3H3,(H,19,20)/t12?,13-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).