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

C18H24FN3O2 — CID 124809643

IUPAC(2S,3aS,6aS)-5-(2-fluorobenzoyl)-N-methyl-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)c3ccccc3F)C[C@H]2N1C(C)C
InChIInChI=1S/C18H24FN3O2/c1-11(2)22-15(17(23)20-3)8-12-9-21(10-16(12)22)18(24)13-6-4-5-7-14(13)19/h4-7,11-12,15-16H,8-10H2,1-3H3,(H,20,23)/t12-,15-,16+/m0/s1
InChIKeyXMCHYXDAWWLZER-VBNZEHGJSA-N
MW333.41 g/mol
LogP1.50
Rot. Bonds3

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

(2S,3aS,6aS)-5-(2-fluorobenzoyl)-N-methyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 124809643) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is (2S,3aS,6aS)-5-(2-fluorobenzoyl)-N-methyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,6aS)-5-(2-fluorobenzoyl)-N-methyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID124809643
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name(2S,3aS,6aS)-5-(2-fluorobenzoyl)-N-methyl-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)c3ccccc3F)C[C@H]2N1C(C)C
InChIInChI=1S/C18H24FN3O2/c1-11(2)22-15(17(23)20-3)8-12-9-21(10-16(12)22)18(24)13-6-4-5-7-14(13)19/h4-7,11-12,15-16H,8-10H2,1-3H3,(H,20,23)/t12-,15-,16+/m0/s1
InChIKeyXMCHYXDAWWLZER-VBNZEHGJSA-N
XLogP1.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-(pyridazine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 124805974
(2S,3aS,6aS)-5-(2-methoxyacetyl)-N-methyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97377338
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 124514443
1-(2-fluorobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 61051030
(2R,3aS,6aS)-5-(2,5-dimethylfuran-3-carbonyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97386942
(3-aminoazetidin-1-yl)-(2-fluorophenyl)methanone
CID 63755092
(2S,3aS,6aS)-N,1-dimethyl-5-(pyridine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97377308
(2S,3aS,6aS)-N,1-dimethyl-5-(5-methylfuran-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97377310
(2R,3aR,6aR)-N,1-dimethyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97362554
1-(2-fluorobenzoyl)azetidine-3-carboxylate
CID 7100057
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228026
[4-(1-cyclopropylethyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 110708758

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-5-(2-fluorobenzoyl)-N-methyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aS,6aS)-5-(2-fluorobenzoyl)-N-methyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 124809643) is (2S,3aS,6aS)-5-(2-fluorobenzoyl)-N-methyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aS,6aS)-5-(2-fluorobenzoyl)-N-methyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aS,6aS)-5-(2-fluorobenzoyl)-N-methyl-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)c3ccccc3F)C[C@H]2N1C(C)C.
What is the InChIKey of (2S,3aS,6aS)-5-(2-fluorobenzoyl)-N-methyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is XMCHYXDAWWLZER-VBNZEHGJSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-11(2)22-15(17(23)20-3)8-12-9-21(10-16(12)22)18(24)13-6-4-5-7-14(13)19/h4-7,11-12,15-16H,8-10H2,1-3H3,(H,20,23)/t12-,15-,16+/m0/s1.
What are the key properties of (2S,3aS,6aS)-5-(2-fluorobenzoyl)-N-methyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2S,3aS,6aS)-5-(2-fluorobenzoyl)-N-methyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-5-(2-fluorobenzoyl)-N-methyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 124809643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).