(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C17H25N3OS — CID 97460246

IUPAC(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCN1[C@@H](C(=O)NCC2CC2)C[C@H]2CN(Cc3ccsc3)C[C@H]21
InChIInChI=1S/C17H25N3OS/c1-19-15(17(21)18-7-12-2-3-12)6-14-9-20(10-16(14)19)8-13-4-5-22-11-13/h4-5,11-12,14-16H,2-3,6-10H2,1H3,(H,18,21)/t14-,15+,16+/m0/s1
InChIKeyWBCGQCJDEJVNMS-ARFHVFGLSA-N
MW319.47 g/mol
LogP1.78
Rot. Bonds5

About (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 97460246) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID97460246
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCN1[C@@H](C(=O)NCC2CC2)C[C@H]2CN(Cc3ccsc3)C[C@H]21
InChIInChI=1S/C17H25N3OS/c1-19-15(17(21)18-7-12-2-3-12)6-14-9-20(10-16(14)19)8-13-4-5-22-11-13/h4-5,11-12,14-16H,2-3,6-10H2,1H3,(H,18,21)/t14-,15+,16+/m0/s1
InChIKeyWBCGQCJDEJVNMS-ARFHVFGLSA-N
XLogP1.78
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 97460246) is (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CN1[C@@H](C(=O)NCC2CC2)C[C@H]2CN(Cc3ccsc3)C[C@H]21.
What is the InChIKey of (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is WBCGQCJDEJVNMS-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-19-15(17(21)18-7-12-2-3-12)6-14-9-20(10-16(14)19)8-13-4-5-22-11-13/h4-5,11-12,14-16H,2-3,6-10H2,1H3,(H,18,21)/t14-,15+,16+/m0/s1.
What are the key properties of (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 319.47 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 97460246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).