methyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate

C10H15NO4 — CID 15349318

IUPACmethyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(C)=O)ON2CCC[C@H]12
InChIInChI=1S/C10H15NO4/c1-6(12)9-8(10(13)14-2)7-4-3-5-11(7)15-9/h7-9H,3-5H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyLSUMYHJWEJCKBN-HRDYMLBCSA-N
MW213.23 g/mol
LogP0.14
Rot. Bonds2

About methyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate

methyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate (PubChem CID 15349318) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
PubChem CID15349318
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(C)=O)ON2CCC[C@H]12
InChIInChI=1S/C10H15NO4/c1-6(12)9-8(10(13)14-2)7-4-3-5-11(7)15-9/h7-9H,3-5H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyLSUMYHJWEJCKBN-HRDYMLBCSA-N
XLogP0.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,3S,3aS)-2-(3-chloropropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]ethanone
CID 11310807
dimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate
CID 5200290
methyl 2-(2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl)acetate
CID 11019560
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
methyl 1-acetyldiazinane-3-carboxylate
CID 22955163
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
methyl (2S,3S,3aR)-2-[(4S,5S)-4,5-bis[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 102302181
methyl (1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 10921169
methyl 2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 14350171
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
methyl (2S)-1-hydroxypyrrolidine-2-carboxylate
CID 11240554
methyl (2S,3S,3aR)-2-[(1S)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10550420

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The IUPAC name of methyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate (CID 15349318) is methyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The canonical SMILES for methyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate is COC(=O)[C@@H]1[C@@H](C(C)=O)ON2CCC[C@H]12.
What is the InChIKey of methyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The InChIKey is LSUMYHJWEJCKBN-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H15NO4/c1-6(12)9-8(10(13)14-2)7-4-3-5-11(7)15-9/h7-9H,3-5H2,1-2H3/t7-,8+,9-/m1/s1.
What are the key properties of methyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
methyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate has a molecular weight of 213.23 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 15349318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).