4-[(3aR,6aS)-5-(1,3-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3H-1,3-oxazol-2-one

C14H14N4O5 — CID 166337204

IUPAC4-[(3aR,6aS)-5-(1,3-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3H-1,3-oxazol-2-one
SMILESO=C(c1cocn1)N1C[C@@H]2CN(C(=O)c3coc(=O)[nH]3)C[C@@H]2C1
InChIInChI=1S/C14H14N4O5/c19-12(10-5-22-7-15-10)17-1-8-3-18(4-9(8)2-17)13(20)11-6-23-14(21)16-11/h5-9H,1-4H2,(H,16,21)/t8-,9+
InChIKeyHDWIDABEKOGBJE-DTORHVGOSA-N
MW318.29 g/mol
LogP-0.20
Rot. Bonds2

About 4-[(3aR,6aS)-5-(1,3-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3H-1,3-oxazol-2-one

4-[(3aR,6aS)-5-(1,3-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3H-1,3-oxazol-2-one (PubChem CID 166337204) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-[(3aR,6aS)-5-(1,3-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name4-[(3aR,6aS)-5-(1,3-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3H-1,3-oxazol-2-one
PubChem CID166337204
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Name4-[(3aR,6aS)-5-(1,3-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3H-1,3-oxazol-2-one
SMILESO=C(c1cocn1)N1C[C@@H]2CN(C(=O)c3coc(=O)[nH]3)C[C@@H]2C1
InChIInChI=1S/C14H14N4O5/c19-12(10-5-22-7-15-10)17-1-8-3-18(4-9(8)2-17)13(20)11-6-23-14(21)16-11/h5-9H,1-4H2,(H,16,21)/t8-,9+
InChIKeyHDWIDABEKOGBJE-DTORHVGOSA-N
XLogP-0.20
TPSA112.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3aR,6aS)-5-(1,3-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3H-1,3-oxazol-2-one with MolForge

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Related Compounds

4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one
CID 167757670
N-[(1S,5R)-3-(2-oxo-3H-1,3-oxazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 166316848
4-(methoxymethyl)-N-methyl-1-(1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxamide
CID 156610713
[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone
CID 133127339
[(2R,3aS,6aS)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1,3-oxazol-4-yl)methanone
CID 97477977
N,N-dimethyl-1,3-oxazole-4-carboxamide;hydrochloride
CID 146272451
N-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide
CID 123755530
1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl(1H-pyrazol-5-yl)methanone
CID 131643393
N-cyclopentyl-1,3-oxazole-4-carboxamide
CID 110689453
N-methyl-1-(2-oxo-3H-1,3-oxazole-4-carbonyl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
CID 166309049
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 120659449
[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-oxazol-4-yl)methanone
CID 131655457

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aS)-5-(1,3-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3H-1,3-oxazol-2-one?
The IUPAC name of 4-[(3aR,6aS)-5-(1,3-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3H-1,3-oxazol-2-one (CID 166337204) is 4-[(3aR,6aS)-5-(1,3-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3H-1,3-oxazol-2-one.
What is the SMILES notation for 4-[(3aR,6aS)-5-(1,3-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3H-1,3-oxazol-2-one?
The canonical SMILES for 4-[(3aR,6aS)-5-(1,3-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3H-1,3-oxazol-2-one is O=C(c1cocn1)N1C[C@@H]2CN(C(=O)c3coc(=O)[nH]3)C[C@@H]2C1.
What is the InChIKey of 4-[(3aR,6aS)-5-(1,3-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3H-1,3-oxazol-2-one?
The InChIKey is HDWIDABEKOGBJE-DTORHVGOSA-N. The full InChI is InChI=1S/C14H14N4O5/c19-12(10-5-22-7-15-10)17-1-8-3-18(4-9(8)2-17)13(20)11-6-23-14(21)16-11/h5-9H,1-4H2,(H,16,21)/t8-,9+.
What are the key properties of 4-[(3aR,6aS)-5-(1,3-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3H-1,3-oxazol-2-one?
4-[(3aR,6aS)-5-(1,3-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3H-1,3-oxazol-2-one has a molecular weight of 318.29 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aS)-5-(1,3-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3H-1,3-oxazol-2-one is sourced from PubChem (CID 166337204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).