[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone

C16H26N2O2 — CID 95121753

IUPAC[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone
SMILESCOCCN1CC[C@H](C(=O)N2C[C@H]3CC=CC[C@H]3C2)C1
InChIInChI=1S/C16H26N2O2/c1-20-9-8-17-7-6-15(10-17)16(19)18-11-13-4-2-3-5-14(13)12-18/h2-3,13-15H,4-12H2,1H3/t13-,14+,15-/m0/s1
InChIKeyXXPUGQRCHBVYJJ-ZNMIVQPWSA-N
MW278.40 g/mol
LogP1.38
Rot. Bonds4

About [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone

[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone (PubChem CID 95121753) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone
PubChem CID95121753
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone
SMILESCOCCN1CC[C@H](C(=O)N2C[C@H]3CC=CC[C@H]3C2)C1
InChIInChI=1S/C16H26N2O2/c1-20-9-8-17-7-6-15(10-17)16(19)18-11-13-4-2-3-5-14(13)12-18/h2-3,13-15H,4-12H2,1H3/t13-,14+,15-/m0/s1
InChIKeyXXPUGQRCHBVYJJ-ZNMIVQPWSA-N
XLogP1.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone with MolForge

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Related Compounds

[1-(2-methoxyethyl)pyrrolidin-3-yl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162638166
3-azabicyclo[3.3.1]nonan-3-yl-[1-(2-methoxyethyl)piperidin-4-yl]methanone
CID 171153397
(1S,5R)-3-[(3S)-1-(2-methoxyethyl)piperidine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 126423113
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1-(2-methoxyethyl)pyrrolidin-3-yl]methanone
CID 74236646
(3-aminopyrrolidin-1-yl)-[1-(2-methoxyethyl)piperidin-4-yl]methanone;dihydrochloride
CID 154907860
methyl 1-(2-methoxyethyl)piperidine-3-carboxylate
CID 78920456
ethane;1-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide
CID 143678079
1-[1-(2-methoxyethyl)piperidin-3-yl]ethanone
CID 63845115
[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone
CID 124751513
2-fluoro-N-[[1-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]methyl]benzamide
CID 131936819
(3S)-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 27440266
1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid
CID 63032422

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone?
The IUPAC name of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone (CID 95121753) is [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone is COCCN1CC[C@H](C(=O)N2C[C@H]3CC=CC[C@H]3C2)C1.
What is the InChIKey of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone?
The InChIKey is XXPUGQRCHBVYJJ-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-20-9-8-17-7-6-15(10-17)16(19)18-11-13-4-2-3-5-14(13)12-18/h2-3,13-15H,4-12H2,1H3/t13-,14+,15-/m0/s1.
What are the key properties of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone?
[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone has a molecular weight of 278.40 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 95121753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).