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

C16H24N4O3 — CID 97386187

IUPAC(2R,3aR,6aR)-1-acetyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(Cc3c(C)noc3C)C[C@@H]2N1C(C)=O
InChIInChI=1S/C16H24N4O3/c1-9-13(10(2)23-18-9)7-19-6-12-5-14(16(22)17-4)20(11(3)21)15(12)8-19/h12,14-15H,5-8H2,1-4H3,(H,17,22)/t12-,14-,15+/m1/s1
InChIKeyMDDYJJCGIVWENE-YUELXQCFSA-N
MW320.39 g/mol
LogP0.46
Rot. Bonds3

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

(2R,3aR,6aR)-1-acetyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 97386187) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2R,3aR,6aR)-1-acetyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aR,6aR)-1-acetyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID97386187
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name(2R,3aR,6aR)-1-acetyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(Cc3c(C)noc3C)C[C@@H]2N1C(C)=O
InChIInChI=1S/C16H24N4O3/c1-9-13(10(2)23-18-9)7-19-6-12-5-14(16(22)17-4)20(11(3)21)15(12)8-19/h12,14-15H,5-8H2,1-4H3,(H,17,22)/t12-,14-,15+/m1/s1
InChIKeyMDDYJJCGIVWENE-YUELXQCFSA-N
XLogP0.46
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1-sulfamoylpyrrolidine-2-carboxamide
CID 53511969
N'-{(3S*,4R*)-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea
CID 72875507
1-acetamido-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcyclohexane-1-carboxamide
CID 75461938
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1-(2-methylpropyl)piperidine-2-carboxamide
CID 75462159
4-(((3AR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)methyl)-3,5-dimethylisoxazole
CID 97053909
(2S,3aS,6aS)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97377322
(2R,3aS,6aS)-N-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97386944
N-cyclopentyl-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methylpyrrolidine-2-carboxamide
CID 110249133
N-{rel-(3R,4S)-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-propyl-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide hydrochloride
CID 72853160
N~2~-(aminocarbonyl)-N~1~-{(3R*,4S*)-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-propyl-3-pyrrolidinyl}-N~2~-methylglycinamide
CID 72899792
[4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 110876204
1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione
CID 124045274

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-1-acetyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2R,3aR,6aR)-1-acetyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 97386187) is (2R,3aR,6aR)-1-acetyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2R,3aR,6aR)-1-acetyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2R,3aR,6aR)-1-acetyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CNC(=O)[C@H]1C[C@@H]2CN(Cc3c(C)noc3C)C[C@@H]2N1C(C)=O.
What is the InChIKey of (2R,3aR,6aR)-1-acetyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is MDDYJJCGIVWENE-YUELXQCFSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-9-13(10(2)23-18-9)7-19-6-12-5-14(16(22)17-4)20(11(3)21)15(12)8-19/h12,14-15H,5-8H2,1-4H3,(H,17,22)/t12-,14-,15+/m1/s1.
What are the key properties of (2R,3aR,6aR)-1-acetyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2R,3aR,6aR)-1-acetyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 320.39 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-1-acetyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 97386187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).