1-[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile

C16H25N3O3 — CID 131686919

IUPAC1-[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile
SMILESCOCCN1CCO[C@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21
InChIInChI=1S/C16H25N3O3/c1-21-8-6-18-7-9-22-14-11-19(10-13(14)18)15(20)16(12-17)4-2-3-5-16/h13-14H,2-11H2,1H3/t13-,14+/m1/s1
InChIKeyIKOXJQNVDWOARG-KGLIPLIRSA-N
MW307.39 g/mol
LogP0.63
Rot. Bonds4

About 1-[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile

1-[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile (PubChem CID 131686919) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile
PubChem CID131686919
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile
SMILESCOCCN1CCO[C@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21
InChIInChI=1S/C16H25N3O3/c1-21-8-6-18-7-9-22-14-11-19(10-13(14)18)15(20)16(12-17)4-2-3-5-16/h13-14H,2-11H2,1H3/t13-,14+/m1/s1
InChIKeyIKOXJQNVDWOARG-KGLIPLIRSA-N
XLogP0.63
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile with MolForge

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Related Compounds

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1-[4-(2-Propan-2-yloxyethyl)piperazine-1-carbonyl]cyclopentane-1-carbonitrile
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1-(3-Methyl-4-morpholin-4-ylpyrrolidine-1-carbonyl)cyclopentane-1-carbonitrile
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1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidine-1-carbonyl]cyclopentane-1-carbonitrile
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1-[(3R,4S)-3-methyl-4-morpholin-4-ylpyrrolidine-1-carbonyl]cyclopentane-1-carbonitrile
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1-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidine-1-carbonyl]cyclopentane-1-carbonitrile
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1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidine-1-carbonyl]cyclopentane-1-carbonitrile
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1-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidine-1-carbonyl]cyclopentane-1-carbonitrile
CID 97026278
1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidine-1-carbonyl]cyclopentane-1-carbonitrile
CID 97026279
1-[(3S,4S)-3-ethyl-4-morpholin-4-ylpyrrolidine-1-carbonyl]cyclopentane-1-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile (CID 131686919) is 1-[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile is COCCN1CCO[C@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
The InChIKey is IKOXJQNVDWOARG-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-21-8-6-18-7-9-22-14-11-19(10-13(14)18)15(20)16(12-17)4-2-3-5-16/h13-14H,2-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
1-[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile has a molecular weight of 307.39 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 131686919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).