tert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

C19H27N3O3 — CID 122152214

IUPACtert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCN(C(=O)CCc3ccccn3)[C@@H]2C1
InChIInChI=1S/C19H27N3O3/c1-19(2,3)25-18(24)21-12-14-9-11-22(16(14)13-21)17(23)8-7-15-6-4-5-10-20-15/h4-6,10,14,16H,7-9,11-13H2,1-3H3/t14-,16+/m0/s1
InChIKeyAQFHQDQAAULOAJ-GOEBONIOSA-N
MW345.44 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

tert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (PubChem CID 122152214) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
PubChem CID122152214
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nametert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCN(C(=O)CCc3ccccn3)[C@@H]2C1
InChIInChI=1S/C19H27N3O3/c1-19(2,3)25-18(24)21-12-14-9-11-22(16(14)13-21)17(23)8-7-15-6-4-5-10-20-15/h4-6,10,14,16H,7-9,11-13H2,1-3H3/t14-,16+/m0/s1
InChIKeyAQFHQDQAAULOAJ-GOEBONIOSA-N
XLogP2.48
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
tert-butyl 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate
CID 119040394
1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one
CID 112534839
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate
CID 97172528
tert-butyl 4-(2-pyridin-2-ylacetyl)piperidine-1-carboxylate
CID 46941819
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173976
ethyl 4-(3-pyridin-2-ylpropanoyl)piperazine-1-carboxylate
CID 110389199
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
N-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpropanamide
CID 79039378
tert-butyl 4-[[(2-pyridin-2-ylacetyl)amino]methyl]piperidine-1-carboxylate
CID 139805130

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (CID 122152214) is tert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CCN(C(=O)CCc3ccccn3)[C@@H]2C1.
What is the InChIKey of tert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The InChIKey is AQFHQDQAAULOAJ-GOEBONIOSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-19(2,3)25-18(24)21-12-14-9-11-22(16(14)13-21)17(23)8-7-15-6-4-5-10-20-15/h4-6,10,14,16H,7-9,11-13H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of tert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
tert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 122152214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).