[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-5-yl)methanone

C12H16N2O3 — CID 110126612

IUPAC[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-5-yl)methanone
SMILESCOC1C[C@@H]2CN(C(=O)c3cnco3)C[C@@H]2C1
InChIInChI=1S/C12H16N2O3/c1-16-10-2-8-5-14(6-9(8)3-10)12(15)11-4-13-7-17-11/h4,7-10H,2-3,5-6H2,1H3/t8-,9+,10?
InChIKeyLYLRURLJKXBKFO-ULKQDVFKSA-N
MW236.27 g/mol
LogP1.17
Rot. Bonds2

About [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-5-yl)methanone

[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-5-yl)methanone (PubChem CID 110126612) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-5-yl)methanone
PubChem CID110126612
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-5-yl)methanone
SMILESCOC1C[C@@H]2CN(C(=O)c3cnco3)C[C@@H]2C1
InChIInChI=1S/C12H16N2O3/c1-16-10-2-8-5-14(6-9(8)3-10)12(15)11-4-13-7-17-11/h4,7-10H,2-3,5-6H2,1H3/t8-,9+,10?
InChIKeyLYLRURLJKXBKFO-ULKQDVFKSA-N
XLogP1.17
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-5-yl)methanone with MolForge

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Related Compounds

[3-(4-methylphenoxy)azetidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 90650534
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1,3-oxazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170511769
[3-(4-methoxyphenyl)-4-methylpiperazin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 110098385
[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1,3-oxazol-5-yl)methanone
CID 155858247
1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone
CID 110124498
[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
CID 110126452
[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 110108531
[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 95846146
[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 110126501
1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone
CID 83617619
1-[4-(1,3-oxazole-5-carbonyl)-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
CID 110258755
[4-(6-methylpyrazin-2-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 95846134

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-5-yl)methanone?
The IUPAC name of [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-5-yl)methanone (CID 110126612) is [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-5-yl)methanone is COC1C[C@@H]2CN(C(=O)c3cnco3)C[C@@H]2C1.
What is the InChIKey of [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-5-yl)methanone?
The InChIKey is LYLRURLJKXBKFO-ULKQDVFKSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-16-10-2-8-5-14(6-9(8)3-10)12(15)11-4-13-7-17-11/h4,7-10H,2-3,5-6H2,1H3/t8-,9+,10?.
What are the key properties of [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-5-yl)methanone?
[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-5-yl)methanone has a molecular weight of 236.27 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 110126612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).