(3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid

C8H14N2O3 — CID 70661848

IUPAC(3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESCO[C@@]12CCN[C@@H]1CN(C(=O)O)C2
InChIInChI=1S/C8H14N2O3/c1-13-8-2-3-9-6(8)4-10(5-8)7(11)12/h6,9H,2-5H2,1H3,(H,11,12)/t6-,8-/m1/s1
InChIKeyPPWVFDLWIKASFK-HTRCEHHLSA-N
MW186.21 g/mol
LogP-0.27
Rot. Bonds1

About (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid

(3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (PubChem CID 70661848) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
PubChem CID70661848
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name(3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESCO[C@@]12CCN[C@@H]1CN(C(=O)O)C2
InChIInChI=1S/C8H14N2O3/c1-13-8-2-3-9-6(8)4-10(5-8)7(11)12/h6,9H,2-5H2,1H3,(H,11,12)/t6-,8-/m1/s1
InChIKeyPPWVFDLWIKASFK-HTRCEHHLSA-N
XLogP-0.27
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (CID 70661848) is (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is CO[C@@]12CCN[C@@H]1CN(C(=O)O)C2.
What is the InChIKey of (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The InChIKey is PPWVFDLWIKASFK-HTRCEHHLSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-13-8-2-3-9-6(8)4-10(5-8)7(11)12/h6,9H,2-5H2,1H3,(H,11,12)/t6-,8-/m1/s1.
What are the key properties of (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
(3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of -0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 70661848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).