(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

C16H23N3O3 — CID 97386942

IUPAC(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
SMILESCNC(=O)[C@H]1C[C@H]2CN(C(=O)c3cc(C)oc3C)C[C@H]2N1C
InChIInChI=1S/C16H23N3O3/c1-9-5-12(10(2)22-9)16(21)19-7-11-6-13(15(20)17-3)18(4)14(11)8-19/h5,11,13-14H,6-8H2,1-4H3,(H,17,20)/t11-,13+,14+/m0/s1
InChIKeyXMPDNYPEAADFMI-IACUBPJLSA-N
MW305.38 g/mol
LogP0.79
Rot. Bonds2

About (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

(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 (PubChem CID 97386942) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97386942
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(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
SMILESCNC(=O)[C@H]1C[C@H]2CN(C(=O)c3cc(C)oc3C)C[C@H]2N1C
InChIInChI=1S/C16H23N3O3/c1-9-5-12(10(2)22-9)16(21)19-7-11-6-13(15(20)17-3)18(4)14(11)8-19/h5,11,13-14H,6-8H2,1-4H3,(H,17,20)/t11-,13+,14+/m0/s1
InChIKeyXMPDNYPEAADFMI-IACUBPJLSA-N
XLogP0.79
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
(2R,3aR,6aR)-1-acetyl-5-(3,5-dimethylbenzoyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458109
8-(cyclopropylmethyl)-2-(2,5-dimethylfuran-3-carbonyl)-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide
CID 131661365
(2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 124893459
(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
1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethanone
CID 2101213
[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 72936361
(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
(3R)-N-[(2R)-butan-2-yl]-1-(2,5-dimethylfuran-3-carbonyl)piperidine-3-carboxamide
CID 815151
1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 78086001

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@H]1C[C@H]2CN(C(=O)c3cc(C)oc3C)C[C@H]2N1C.
What is the InChIKey of (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?
The InChIKey is XMPDNYPEAADFMI-IACUBPJLSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-9-5-12(10(2)22-9)16(21)19-7-11-6-13(15(20)17-3)18(4)14(11)8-19/h5,11,13-14H,6-8H2,1-4H3,(H,17,20)/t11-,13+,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 305.38 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97386942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).