(2S,3aR,6aS)-2-(dimethylcarbamoyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylic acid

C10H16N2O4 — CID 68807402

IUPAC(2S,3aR,6aS)-2-(dimethylcarbamoyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylic acid
SMILESCN(C)C(=O)[C@@H]1C[C@H]2COC[C@H]2N1C(=O)O
InChIInChI=1S/C10H16N2O4/c1-11(2)9(13)7-3-6-4-16-5-8(6)12(7)10(14)15/h6-8H,3-5H2,1-2H3,(H,14,15)/t6-,7-,8+/m0/s1
InChIKeyCGXWGKMESCHWBG-BIIVOSGPSA-N
MW228.25 g/mol
LogP-0.16
Rot. Bonds1

About (2S,3aR,6aS)-2-(dimethylcarbamoyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylic acid

(2S,3aR,6aS)-2-(dimethylcarbamoyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylic acid (PubChem CID 68807402) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2S,3aR,6aS)-2-(dimethylcarbamoyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,6aS)-2-(dimethylcarbamoyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylic acid
PubChem CID68807402
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name(2S,3aR,6aS)-2-(dimethylcarbamoyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylic acid
SMILESCN(C)C(=O)[C@@H]1C[C@H]2COC[C@H]2N1C(=O)O
InChIInChI=1S/C10H16N2O4/c1-11(2)9(13)7-3-6-4-16-5-8(6)12(7)10(14)15/h6-8H,3-5H2,1-2H3,(H,14,15)/t6-,7-,8+/m0/s1
InChIKeyCGXWGKMESCHWBG-BIIVOSGPSA-N
XLogP-0.16
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6aS)-2-(dimethylcarbamoyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylic acid?
The IUPAC name of (2S,3aR,6aS)-2-(dimethylcarbamoyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylic acid (CID 68807402) is (2S,3aR,6aS)-2-(dimethylcarbamoyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylic acid.
What is the SMILES notation for (2S,3aR,6aS)-2-(dimethylcarbamoyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylic acid?
The canonical SMILES for (2S,3aR,6aS)-2-(dimethylcarbamoyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylic acid is CN(C)C(=O)[C@@H]1C[C@H]2COC[C@H]2N1C(=O)O.
What is the InChIKey of (2S,3aR,6aS)-2-(dimethylcarbamoyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylic acid?
The InChIKey is CGXWGKMESCHWBG-BIIVOSGPSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-11(2)9(13)7-3-6-4-16-5-8(6)12(7)10(14)15/h6-8H,3-5H2,1-2H3,(H,14,15)/t6-,7-,8+/m0/s1.
What are the key properties of (2S,3aR,6aS)-2-(dimethylcarbamoyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylic acid?
(2S,3aR,6aS)-2-(dimethylcarbamoyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylic acid has a molecular weight of 228.25 g/mol, XLogP of -0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6aS)-2-(dimethylcarbamoyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylic acid is sourced from PubChem (CID 68807402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).