2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C13H21NO4 — CID 103019350

IUPAC2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCOC(C)(C)C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C13H21NO4/c1-13(2,18-3)12(17)14-7-8-5-4-6-9(8)10(14)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)
InChIKeyDJRHGCRKDWVKOJ-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.12
Rot. Bonds3

About 2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 103019350) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID103019350
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCOC(C)(C)C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C13H21NO4/c1-13(2,18-3)12(17)14-7-8-5-4-6-9(8)10(14)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)
InChIKeyDJRHGCRKDWVKOJ-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,3aS,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 97106860
(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 97106859
(3S,3aS,6aR)-2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 141323765
(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 162023448
2-(4-methoxybutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891612
2-pentanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890157
2-[2-(2,2,2-trifluoroethoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 103206270
2-[methyl(3,3,3-trifluoropropyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890393
2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891590
2-[3-(2,2,2-trifluoroethoxy)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891044
2-(4-aminopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895540
(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 159300177

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 103019350) is 2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is COC(C)(C)C(=O)N1CC2CCCC2C1C(=O)O.
What is the InChIKey of 2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is DJRHGCRKDWVKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,18-3)12(17)14-7-8-5-4-6-9(8)10(14)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 103019350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).