1-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-phenylprop-2-yn-1-one

C16H18N2O — CID 166281850

IUPAC1-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-phenylprop-2-yn-1-one
SMILESCN1C[C@@H]2CCN(C(=O)C#Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C16H18N2O/c1-17-11-14-9-10-18(15(14)12-17)16(19)8-7-13-5-3-2-4-6-13/h2-6,14-15H,9-12H2,1H3/t14-,15+/m0/s1
InChIKeyZDSHMNYPUORPNW-LSDHHAIUSA-N
MW254.33 g/mol
LogP1.20
Rot. Bonds

About 1-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-phenylprop-2-yn-1-one

1-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-phenylprop-2-yn-1-one (PubChem CID 166281850) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-phenylprop-2-yn-1-one
PubChem CID166281850
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name1-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-phenylprop-2-yn-1-one
SMILESCN1C[C@@H]2CCN(C(=O)C#Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C16H18N2O/c1-17-11-14-9-10-18(15(14)12-17)16(19)8-7-13-5-3-2-4-6-13/h2-6,14-15H,9-12H2,1H3/t14-,15+/m0/s1
InChIKeyZDSHMNYPUORPNW-LSDHHAIUSA-N
XLogP1.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1-methylpyridin-2-one
CID 131688491
1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-yn-1-one
CID 43502658
[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 99841224
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one
CID 112627474
[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 155873390
2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid
CID 62690231
4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid
CID 24708728
ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate
CID 79490156
[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(thiadiazol-4-yl)methanone
CID 131686042
(3aR,6aR)-5-methyl-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole
CID 71269820
[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 155873161
2-[4-(3-phenylprop-2-ynoyl)morpholin-2-yl]acetic acid
CID 66433018

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-phenylprop-2-yn-1-one (CID 166281850) is 1-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-phenylprop-2-yn-1-one is CN1C[C@@H]2CCN(C(=O)C#Cc3ccccc3)[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is ZDSHMNYPUORPNW-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H18N2O/c1-17-11-14-9-10-18(15(14)12-17)16(19)8-7-13-5-3-2-4-6-13/h2-6,14-15H,9-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-phenylprop-2-yn-1-one?
1-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 254.33 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 166281850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).