2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-oxoacetic acid

C11H17NO3 — CID 128529437

IUPAC2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-oxoacetic acid
SMILESCC1(C)CN(C(=O)C(=O)O)C2CCCC21
InChIInChI=1S/C11H17NO3/c1-11(2)6-12(9(13)10(14)15)8-5-3-4-7(8)11/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyJDXITXODRDNGFE-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.11
Rot. Bonds

About 2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-oxoacetic acid

2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-oxoacetic acid (PubChem CID 128529437) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-oxoacetic acid
PubChem CID128529437
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-oxoacetic acid
SMILESCC1(C)CN(C(=O)C(=O)O)C2CCCC21
InChIInChI=1S/C11H17NO3/c1-11(2)6-12(9(13)10(14)15)8-5-3-4-7(8)11/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyJDXITXODRDNGFE-UHFFFAOYSA-N
XLogP1.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3,3-difluorocyclobutyl)-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)methanone
CID 128539680
(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone
CID 128539513
1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(2H-triazol-4-yl)propan-1-one
CID 164643072
2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-methylpropanal
CID 130949191
1-[3-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-oxopropyl]-4-hydroxy-6-methylpyridin-2-one
CID 136587937
1-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 136587944
1-cyclopropylsulfonyl-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole
CID 128512397
7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 136587938
2-(3,3-dimethylazetidin-1-yl)cyclohexane-1-carboxylic acid
CID 79695533
2-(2-azaspiro[3.4]octan-2-yl)cyclopentane-1-carboxylic acid
CID 79695007
2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658799
4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122022432

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-oxoacetic acid?
The IUPAC name of 2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-oxoacetic acid (CID 128529437) is 2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-oxoacetic acid is CC1(C)CN(C(=O)C(=O)O)C2CCCC21.
What is the InChIKey of 2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-oxoacetic acid?
The InChIKey is JDXITXODRDNGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2)6-12(9(13)10(14)15)8-5-3-4-7(8)11/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-oxoacetic acid?
2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-oxoacetic acid has a molecular weight of 211.26 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-2-oxoacetic acid is sourced from PubChem (CID 128529437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).