1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone

C18H32N2O3 — CID 125223054

IUPAC1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1C[C@H]2CCC[C@]2(COCC2CCOCC2)C1
InChIInChI=1S/C18H32N2O3/c1-19(2)11-17(21)20-10-16-4-3-7-18(16,13-20)14-23-12-15-5-8-22-9-6-15/h15-16H,3-14H2,1-2H3/t16-,18-/m1/s1
InChIKeyKMHIRKLRJIZTPC-SJLPKXTDSA-N
MW324.47 g/mol
LogP1.62
Rot. Bonds6

About 1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone

1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone (PubChem CID 125223054) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone
PubChem CID125223054
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1C[C@H]2CCC[C@]2(COCC2CCOCC2)C1
InChIInChI=1S/C18H32N2O3/c1-19(2)11-17(21)20-10-16-4-3-7-18(16,13-20)14-23-12-15-5-8-22-9-6-15/h15-16H,3-14H2,1-2H3/t16-,18-/m1/s1
InChIKeyKMHIRKLRJIZTPC-SJLPKXTDSA-N
XLogP1.62
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone with MolForge

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Related Compounds

1-[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 124794951
[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone
CID 97421425
[(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
1-[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-methylsulfonylpropan-1-one
CID 131697059
1-[(4aS,8aR)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 97363434
1-[(4aR,8aR)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 97363435
(4aR,8aS)-4a-(cyclopropylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 97379764
(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 97379763
1-[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-phenylethanone
CID 97421005
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
1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone
CID 97476979
1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one
CID 129497662

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone (CID 125223054) is 1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1C[C@H]2CCC[C@]2(COCC2CCOCC2)C1.
What is the InChIKey of 1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone?
The InChIKey is KMHIRKLRJIZTPC-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-19(2)11-17(21)20-10-16-4-3-7-18(16,13-20)14-23-12-15-5-8-22-9-6-15/h15-16H,3-14H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of 1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone?
1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone has a molecular weight of 324.47 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 125223054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).