(3aR,6aR)-1-methyl-N-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide

C16H23N3O — CID 133119724

IUPAC(3aR,6aR)-1-methyl-N-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
SMILESCN1CC[C@@H]2CN(C(=O)NCCc3ccccc3)C[C@@H]21
InChIInChI=1S/C16H23N3O/c1-18-10-8-14-11-19(12-15(14)18)16(20)17-9-7-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,17,20)/t14-,15+/m1/s1
InChIKeyTUDUMYDCQDTUKT-CABCVRRESA-N
MW273.38 g/mol
LogP1.57
Rot. Bonds3

About (3aR,6aR)-1-methyl-N-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide

(3aR,6aR)-1-methyl-N-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide (PubChem CID 133119724) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is (3aR,6aR)-1-methyl-N-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-1-methyl-N-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
PubChem CID133119724
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name(3aR,6aR)-1-methyl-N-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
SMILESCN1CC[C@@H]2CN(C(=O)NCCc3ccccc3)C[C@@H]21
InChIInChI=1S/C16H23N3O/c1-18-10-8-14-11-19(12-15(14)18)16(20)17-9-7-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,17,20)/t14-,15+/m1/s1
InChIKeyTUDUMYDCQDTUKT-CABCVRRESA-N
XLogP1.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,6aR)-1-methyl-N-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide with MolForge

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Related Compounds

(4R,5S)-(-)-1,5-Dimethyl-4-phenyl-2-imidazolidinone
CID 6931391
1,1-Dimethyl-3-(2-oxo-4,4-diphenyl-imidazolidin-1-yl)-pyrrolidinium
CID 16125325
(S)-N-benzyl-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 44418526
(S)-N-(3-(aminomethyl)benzyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 44418535
(S)-N-(4-(aminomethyl)benzyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 44418536
(S)-N-phenethyl-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 44418549
(S)-N-(2,3-dihydro-1H-inden-2-yl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 44418550
(3aR,6aR)-N-propan-2-yl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 44560384
(3aR,6aR)-N-cyclopentyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 44560385
Pyrrolidine-1-carboxylic acid biphenyl-2-ylmethyl-(S)-pyrrolidin-3-yl-amide
CID 44578265
1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
CID 76167527
US10343992, Example 5
CID 122590392

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-methyl-N-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide?
The IUPAC name of (3aR,6aR)-1-methyl-N-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide (CID 133119724) is (3aR,6aR)-1-methyl-N-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,6aR)-1-methyl-N-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,6aR)-1-methyl-N-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide is CN1CC[C@@H]2CN(C(=O)NCCc3ccccc3)C[C@@H]21.
What is the InChIKey of (3aR,6aR)-1-methyl-N-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide?
The InChIKey is TUDUMYDCQDTUKT-CABCVRRESA-N. The full InChI is InChI=1S/C16H23N3O/c1-18-10-8-14-11-19(12-15(14)18)16(20)17-9-7-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,17,20)/t14-,15+/m1/s1.
What are the key properties of (3aR,6aR)-1-methyl-N-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide?
(3aR,6aR)-1-methyl-N-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide has a molecular weight of 273.38 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-methyl-N-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide is sourced from PubChem (CID 133119724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).