2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate

C12H22N2O2 — CID 99949268

IUPAC2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCC(C)COC(=O)N1[C@H](C)C[C@H]2CNC[C@H]21
InChIInChI=1S/C12H22N2O2/c1-8(2)7-16-12(15)14-9(3)4-10-5-13-6-11(10)14/h8-11,13H,4-7H2,1-3H3/t9-,10+,11-/m1/s1
InChIKeyRYIGOQFWMTVKTB-OUAUKWLOSA-N
MW226.32 g/mol
LogP1.46
Rot. Bonds2

About 2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate

2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate (PubChem CID 99949268) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
PubChem CID99949268
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCC(C)COC(=O)N1[C@H](C)C[C@H]2CNC[C@H]21
InChIInChI=1S/C12H22N2O2/c1-8(2)7-16-12(15)14-9(3)4-10-5-13-6-11(10)14/h8-11,13H,4-7H2,1-3H3/t9-,10+,11-/m1/s1
InChIKeyRYIGOQFWMTVKTB-OUAUKWLOSA-N
XLogP1.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate with MolForge

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Related Compounds

2-adamantyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)methanone
CID 81099765
N-cyclopropyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 62697979
(E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one
CID 43595498
(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-pyrrolidin-1-ylmethanone
CID 79161537
1-adamantyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)methanone
CID 43595420
azepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 79151943
2-methylpropyl 4-(azetidin-3-yl)piperazine-1-carboxylate
CID 66203506
2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate
CID 82241778
(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 62920848
1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-phenylbutan-1-one
CID 43595543
1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone
CID 166250727
2-methylpropyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166764569

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate?
The IUPAC name of 2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate (CID 99949268) is 2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate?
The canonical SMILES for 2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate is CC(C)COC(=O)N1[C@H](C)C[C@H]2CNC[C@H]21.
What is the InChIKey of 2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate?
The InChIKey is RYIGOQFWMTVKTB-OUAUKWLOSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-8(2)7-16-12(15)14-9(3)4-10-5-13-6-11(10)14/h8-11,13H,4-7H2,1-3H3/t9-,10+,11-/m1/s1.
What are the key properties of 2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate?
2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate is sourced from PubChem (CID 99949268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).