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

C16H27N3O3 — CID 134690121

IUPAC(2R,3aR,6aR)-1-acetyl-N-methyl-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(CC3CCOCC3)C[C@@H]2N1C(C)=O
InChIInChI=1S/C16H27N3O3/c1-11(20)19-14(16(21)17-2)7-13-9-18(10-15(13)19)8-12-3-5-22-6-4-12/h12-15H,3-10H2,1-2H3,(H,17,21)/t13-,14-,15+/m1/s1
InChIKeyABJLRJRKLDBBLY-KFWWJZLASA-N
MW309.41 g/mol
LogP0.08
Rot. Bonds3

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

(2R,3aR,6aR)-1-acetyl-N-methyl-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 134690121) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2R,3aR,6aR)-1-acetyl-N-methyl-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aR,6aR)-1-acetyl-N-methyl-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID134690121
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name(2R,3aR,6aR)-1-acetyl-N-methyl-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(CC3CCOCC3)C[C@@H]2N1C(C)=O
InChIInChI=1S/C16H27N3O3/c1-11(20)19-14(16(21)17-2)7-13-9-18(10-15(13)19)8-12-3-5-22-6-4-12/h12-15H,3-10H2,1-2H3,(H,17,21)/t13-,14-,15+/m1/s1
InChIKeyABJLRJRKLDBBLY-KFWWJZLASA-N
XLogP0.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3aR,6aR)-1-acetyl-N-methyl-5-(oxan-4-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,3aR,6aR)-1-acetyl-N-methyl-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2R,3aR,6aR)-1-acetyl-N-methyl-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 134690121) is (2R,3aR,6aR)-1-acetyl-N-methyl-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2R,3aR,6aR)-1-acetyl-N-methyl-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2R,3aR,6aR)-1-acetyl-N-methyl-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CNC(=O)[C@H]1C[C@@H]2CN(CC3CCOCC3)C[C@@H]2N1C(C)=O.
What is the InChIKey of (2R,3aR,6aR)-1-acetyl-N-methyl-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is ABJLRJRKLDBBLY-KFWWJZLASA-N. The full InChI is InChI=1S/C16H27N3O3/c1-11(20)19-14(16(21)17-2)7-13-9-18(10-15(13)19)8-12-3-5-22-6-4-12/h12-15H,3-10H2,1-2H3,(H,17,21)/t13-,14-,15+/m1/s1.
What are the key properties of (2R,3aR,6aR)-1-acetyl-N-methyl-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2R,3aR,6aR)-1-acetyl-N-methyl-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 309.41 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-1-acetyl-N-methyl-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 134690121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).