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

C12H19NO5 — CID 58006803

IUPAC(2S,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H]2COC[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-8(10(14)15)4-7-5-17-6-9(7)13/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9+/m0/s1
InChIKeyGRHKEJWNSMHSTJ-XHNCKOQMSA-N
MW257.29 g/mol
LogP1.10
Rot. Bonds1

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

(2S,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid (PubChem CID 58006803) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (2S,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid
PubChem CID58006803
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(2S,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H]2COC[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-8(10(14)15)4-7-5-17-6-9(7)13/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9+/m0/s1
InChIKeyGRHKEJWNSMHSTJ-XHNCKOQMSA-N
XLogP1.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid?
The IUPAC name of (2S,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid (CID 58006803) is (2S,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H]2COC[C@@H]2C[C@H]1C(=O)O.
What is the InChIKey of (2S,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid?
The InChIKey is GRHKEJWNSMHSTJ-XHNCKOQMSA-N. The full InChI is InChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-8(10(14)15)4-7-5-17-6-9(7)13/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9+/m0/s1.
What are the key properties of (2S,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid?
(2S,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 58006803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).