methyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate

C13H22N4O3 — CID 70083043

IUPACmethyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate
SMILES[H]/N=C(\N)CCCC[C@H]1C(=O)N(C(=O)OC)[C@@H]2CNC[C@H]21
InChIInChI=1S/C13H22N4O3/c1-20-13(19)17-10-7-16-6-9(10)8(12(17)18)4-2-3-5-11(14)15/h8-10,16H,2-7H2,1H3,(H3,14,15)/t8-,9+,10-/m1/s1
InChIKeySVOQOVPGBOJRGJ-KXUCPTDWSA-N
MW282.34 g/mol
LogP0.30
Rot. Bonds5

About methyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate

methyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate (PubChem CID 70083043) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate
PubChem CID70083043
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Namemethyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate
SMILES[H]/N=C(\N)CCCC[C@H]1C(=O)N(C(=O)OC)[C@@H]2CNC[C@H]21
InChIInChI=1S/C13H22N4O3/c1-20-13(19)17-10-7-16-6-9(10)8(12(17)18)4-2-3-5-11(14)15/h8-10,16H,2-7H2,1H3,(H3,14,15)/t8-,9+,10-/m1/s1
InChIKeySVOQOVPGBOJRGJ-KXUCPTDWSA-N
XLogP0.30
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate?
The IUPAC name of methyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate (CID 70083043) is methyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate?
The canonical SMILES for methyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate is [H]/N=C(\N)CCCC[C@H]1C(=O)N(C(=O)OC)[C@@H]2CNC[C@H]21.
What is the InChIKey of methyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate?
The InChIKey is SVOQOVPGBOJRGJ-KXUCPTDWSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-20-13(19)17-10-7-16-6-9(10)8(12(17)18)4-2-3-5-11(14)15/h8-10,16H,2-7H2,1H3,(H3,14,15)/t8-,9+,10-/m1/s1.
What are the key properties of methyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate?
methyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,6aS)-3-(5-amino-5-iminopentyl)-2-oxo-3,3a,4,5,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1-carboxylate is sourced from PubChem (CID 70083043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).