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

C18H23N3O2 — CID 135337609

IUPACtert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3cccc(C#N)c3)CC2C1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-11-14-9-20(10-15(14)12-21)16-6-4-5-13(7-16)8-19/h4-7,14-15H,9-12H2,1-3H3
InChIKeyDHAGUUFIOWDKQI-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.86
Rot. Bonds1

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

tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 135337609) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID135337609
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nametert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3cccc(C#N)c3)CC2C1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-11-14-9-20(10-15(14)12-21)16-6-4-5-13(7-16)8-19/h4-7,14-15H,9-12H2,1-3H3
InChIKeyDHAGUUFIOWDKQI-UHFFFAOYSA-N
XLogP2.86
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 15947412
4-(3-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 53398338
tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 143666620
tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168992399
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 66757695
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 129278341
3-(3-methylazetidin-1-yl)benzonitrile
CID 79686637
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate
CID 155752114

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 135337609) is tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CN(c3cccc(C#N)c3)CC2C1.
What is the InChIKey of tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is DHAGUUFIOWDKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-11-14-9-20(10-15(14)12-21)16-6-4-5-13(7-16)8-19/h4-7,14-15H,9-12H2,1-3H3.
What are the key properties of tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 135337609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).