propan-2-yl (3aR,6aR)-3a-methoxy-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

C11H20N2O3 — CID 58055035

IUPACpropan-2-yl (3aR,6aR)-3a-methoxy-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCO[C@@]12CCN(C(=O)OC(C)C)[C@@H]1CNC2
InChIInChI=1S/C11H20N2O3/c1-8(2)16-10(14)13-5-4-11(15-3)7-12-6-9(11)13/h8-9,12H,4-7H2,1-3H3/t9-,11-/m1/s1
InChIKeyAQJVHNMDGTZVMA-MWLCHTKSSA-N
MW228.29 g/mol
LogP0.59
Rot. Bonds2

About propan-2-yl (3aR,6aR)-3a-methoxy-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

propan-2-yl (3aR,6aR)-3a-methoxy-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (PubChem CID 58055035) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is propan-2-yl (3aR,6aR)-3a-methoxy-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3aR,6aR)-3a-methoxy-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
PubChem CID58055035
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Namepropan-2-yl (3aR,6aR)-3a-methoxy-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCO[C@@]12CCN(C(=O)OC(C)C)[C@@H]1CNC2
InChIInChI=1S/C11H20N2O3/c1-8(2)16-10(14)13-5-4-11(15-3)7-12-6-9(11)13/h8-9,12H,4-7H2,1-3H3/t9-,11-/m1/s1
InChIKeyAQJVHNMDGTZVMA-MWLCHTKSSA-N
XLogP0.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3aR,6aR)-3a-methoxy-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The IUPAC name of propan-2-yl (3aR,6aR)-3a-methoxy-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (CID 58055035) is propan-2-yl (3aR,6aR)-3a-methoxy-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.
What is the SMILES notation for propan-2-yl (3aR,6aR)-3a-methoxy-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The canonical SMILES for propan-2-yl (3aR,6aR)-3a-methoxy-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is CO[C@@]12CCN(C(=O)OC(C)C)[C@@H]1CNC2.
What is the InChIKey of propan-2-yl (3aR,6aR)-3a-methoxy-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The InChIKey is AQJVHNMDGTZVMA-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-8(2)16-10(14)13-5-4-11(15-3)7-12-6-9(11)13/h8-9,12H,4-7H2,1-3H3/t9-,11-/m1/s1.
What are the key properties of propan-2-yl (3aR,6aR)-3a-methoxy-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
propan-2-yl (3aR,6aR)-3a-methoxy-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3aR,6aR)-3a-methoxy-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is sourced from PubChem (CID 58055035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).