(2S,3aR,6aR)-N-methyl-5-(oxane-4-carbonyl)-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C17H29N3O3 — CID 125226981

IUPAC(2S,3aR,6aR)-N-methyl-5-(oxane-4-carbonyl)-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H]2CN(C(=O)C3CCOCC3)C[C@@H]2N1C(C)C
InChIInChI=1S/C17H29N3O3/c1-11(2)20-14(16(21)18-3)8-13-9-19(10-15(13)20)17(22)12-4-6-23-7-5-12/h11-15H,4-10H2,1-3H3,(H,18,21)/t13-,14+,15+/m1/s1
InChIKeyGJDKEPMLMHHNQP-ILXRZTDVSA-N
MW323.44 g/mol
LogP0.47
Rot. Bonds3

About (2S,3aR,6aR)-N-methyl-5-(oxane-4-carbonyl)-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2S,3aR,6aR)-N-methyl-5-(oxane-4-carbonyl)-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 125226981) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is (2S,3aR,6aR)-N-methyl-5-(oxane-4-carbonyl)-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,6aR)-N-methyl-5-(oxane-4-carbonyl)-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID125226981
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name(2S,3aR,6aR)-N-methyl-5-(oxane-4-carbonyl)-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H]2CN(C(=O)C3CCOCC3)C[C@@H]2N1C(C)C
InChIInChI=1S/C17H29N3O3/c1-11(2)20-14(16(21)18-3)8-13-9-19(10-15(13)20)17(22)12-4-6-23-7-5-12/h11-15H,4-10H2,1-3H3,(H,18,21)/t13-,14+,15+/m1/s1
InChIKeyGJDKEPMLMHHNQP-ILXRZTDVSA-N
XLogP0.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,6aR)-N-methyl-5-(oxane-4-carbonyl)-1-propan-2-yl-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 (2S,3aR,6aR)-N-methyl-5-(oxane-4-carbonyl)-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aR,6aR)-N-methyl-5-(oxane-4-carbonyl)-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 125226981) is (2S,3aR,6aR)-N-methyl-5-(oxane-4-carbonyl)-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aR,6aR)-N-methyl-5-(oxane-4-carbonyl)-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aR,6aR)-N-methyl-5-(oxane-4-carbonyl)-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CNC(=O)[C@@H]1C[C@@H]2CN(C(=O)C3CCOCC3)C[C@@H]2N1C(C)C.
What is the InChIKey of (2S,3aR,6aR)-N-methyl-5-(oxane-4-carbonyl)-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is GJDKEPMLMHHNQP-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-11(2)20-14(16(21)18-3)8-13-9-19(10-15(13)20)17(22)12-4-6-23-7-5-12/h11-15H,4-10H2,1-3H3,(H,18,21)/t13-,14+,15+/m1/s1.
What are the key properties of (2S,3aR,6aR)-N-methyl-5-(oxane-4-carbonyl)-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2S,3aR,6aR)-N-methyl-5-(oxane-4-carbonyl)-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6aR)-N-methyl-5-(oxane-4-carbonyl)-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 125226981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).