[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

C19H28N2O4 — CID 124809858

IUPAC[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1C[C@@H]2CCC[C@]2(COCC2CCOCC2)C1
InChIInChI=1S/C19H28N2O4/c1-14-17(25-13-20-14)18(22)21-9-16-3-2-6-19(16,11-21)12-24-10-15-4-7-23-8-5-15/h13,15-16H,2-12H2,1H3/t16-,19+/m0/s1
InChIKeyMIXMMOWZVVIOKW-QFBILLFUSA-N
MW348.44 g/mol
LogP2.67
Rot. Bonds5

About [(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 124809858) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID124809858
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1C[C@@H]2CCC[C@]2(COCC2CCOCC2)C1
InChIInChI=1S/C19H28N2O4/c1-14-17(25-13-20-14)18(22)21-9-16-3-2-6-19(16,11-21)12-24-10-15-4-7-23-8-5-15/h13,15-16H,2-12H2,1H3/t16-,19+/m0/s1
InChIKeyMIXMMOWZVVIOKW-QFBILLFUSA-N
XLogP2.67
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone with MolForge

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Related Compounds

[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone
CID 97421425
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 97421490
1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone
CID 125223054
1-[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 124794951
[(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 97421206
[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97421006
2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole
CID 124790331
[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone
CID 124795109
6-[[(3aR,6aR)-5-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile
CID 97474042
2-[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole
CID 97484718
[(4aR,8aR)-4a-(cyclobutylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97364218
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone
CID 97477990

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 124809858) is [(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1ncoc1C(=O)N1C[C@@H]2CCC[C@]2(COCC2CCOCC2)C1.
What is the InChIKey of [(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is MIXMMOWZVVIOKW-QFBILLFUSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-14-17(25-13-20-14)18(22)21-9-16-3-2-6-19(16,11-21)12-24-10-15-4-7-23-8-5-15/h13,15-16H,2-12H2,1H3/t16-,19+/m0/s1.
What are the key properties of [(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 348.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 124809858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).