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

C8H14N2O2 — CID 167739534

IUPACmethyl (3aS,6aR)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@]12CCN[C@H]1CNC2
InChIInChI=1S/C8H14N2O2/c1-12-7(11)8-2-3-10-6(8)4-9-5-8/h6,9-10H,2-5H2,1H3/t6-,8-/m0/s1
InChIKeyAKDVCJKRZQOKIW-XPUUQOCRSA-N
MW170.21 g/mol
LogP-0.89
Rot. Bonds1

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

methyl (3aS,6aR)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylate (PubChem CID 167739534) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (3aS,6aR)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aR)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylate
PubChem CID167739534
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Namemethyl (3aS,6aR)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@]12CCN[C@H]1CNC2
InChIInChI=1S/C8H14N2O2/c1-12-7(11)8-2-3-10-6(8)4-9-5-8/h6,9-10H,2-5H2,1H3/t6-,8-/m0/s1
InChIKeyAKDVCJKRZQOKIW-XPUUQOCRSA-N
XLogP-0.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate
CID 105453849
methyl (1R)-3-azabicyclo[3.1.0]hexane-1-carboxylate;hydrochloride
CID 140675446
methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate
CID 130985038
methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride
CID 135382656
methyl 1-[(3S)-piperidin-3-yl]cyclopropane-1-carboxylate
CID 124547745
methyl (3S)-3-methoxy-5-methylpiperidine-3-carboxylate
CID 178133237
methyl (3S)-3-methylpyrrolidine-3-carboxylate
CID 95020716
3a-methylsulfanyl-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 10607039
methyl 4-hydroxy-3-methylpiperidine-3-carboxylate
CID 66976940
methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 11768947
tert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate
CID 124703584
methyl (3R,4S)-3,4-dimethoxypiperidine-4-carboxylate;hydrochloride
CID 154577268

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aR)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,6aR)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylate (CID 167739534) is methyl (3aS,6aR)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aR)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aR)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylate is COC(=O)[C@]12CCN[C@H]1CNC2.
What is the InChIKey of methyl (3aS,6aR)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylate?
The InChIKey is AKDVCJKRZQOKIW-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-12-7(11)8-2-3-10-6(8)4-9-5-8/h6,9-10H,2-5H2,1H3/t6-,8-/m0/s1.
What are the key properties of methyl (3aS,6aR)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylate?
methyl (3aS,6aR)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylate has a molecular weight of 170.21 g/mol, XLogP of -0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aR)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 167739534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).