(3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one

C16H18N4O2 — CID 139125535

IUPAC(3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
SMILESCON1C(=O)C[C@H]2CC[C@H](n3cc(-c4ccccc4)nn3)[C@H]21
InChIInChI=1S/C16H18N4O2/c1-22-20-15(21)9-12-7-8-14(16(12)20)19-10-13(17-18-19)11-5-3-2-4-6-11/h2-6,10,12,14,16H,7-9H2,1H3/t12-,14+,16+/m1/s1
InChIKeySFOXIAFHKQQHSA-INWMFGNUSA-N
MW298.35 g/mol
LogP2.06
Rot. Bonds3

About (3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one

(3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one (PubChem CID 139125535) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
PubChem CID139125535
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
SMILESCON1C(=O)C[C@H]2CC[C@H](n3cc(-c4ccccc4)nn3)[C@H]21
InChIInChI=1S/C16H18N4O2/c1-22-20-15(21)9-12-7-8-14(16(12)20)19-10-13(17-18-19)11-5-3-2-4-6-11/h2-6,10,12,14,16H,7-9H2,1H3/t12-,14+,16+/m1/s1
InChIKeySFOXIAFHKQQHSA-INWMFGNUSA-N
XLogP2.06
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 71455456
(3,3-difluoropyrrolidin-1-yl)-[(1S,3R)-3-[4-(4-phenylphenyl)triazol-1-yl]cyclopentyl]methanone
CID 171354472
cyclohex-3-en-1-yl(3-(4-phenyl-1H-1,2,3-triazol-1-yl)pyrrolidin-1-yl)methanone
CID 86264917
2-(4-fluorophenyl)-1-[(4R)-4-(4-phenyltriazol-1-yl)-1,2-oxazolidin-2-yl]ethanone
CID 167923813
1-[(1-ethyl-3-pyrrolidinyl)carbonyl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine
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(2-Methylidene-5-oxopyrrolidin-1-yl) 7-[4-(4-methylphenyl)triazol-1-yl]heptanoate
CID 124170165
(2-Methylidene-5-oxopyrrolidin-1-yl) 9-[4-(4-methylphenyl)triazol-1-yl]nonanoate
CID 124170353
1-[2-(4-Phenyltriazol-1-yl)ethyl]pyrrolidin-2-one
CID 141336919
(2S,5S)-2-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[3.2.1]octan-7-one
CID 155202451
1-[2-[3-(4-Phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 75473434
2-Methyl-1-[2-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
The IUPAC name of (3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one (CID 139125535) is (3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one.
What is the SMILES notation for (3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
The canonical SMILES for (3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one is CON1C(=O)C[C@H]2CC[C@H](n3cc(-c4ccccc4)nn3)[C@H]21.
What is the InChIKey of (3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
The InChIKey is SFOXIAFHKQQHSA-INWMFGNUSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-22-20-15(21)9-12-7-8-14(16(12)20)19-10-13(17-18-19)11-5-3-2-4-6-11/h2-6,10,12,14,16H,7-9H2,1H3/t12-,14+,16+/m1/s1.
What are the key properties of (3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
(3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one has a molecular weight of 298.35 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one is sourced from PubChem (CID 139125535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).