1-[(3aS,6aS)-1-[(2-chloro-3-hydroxyphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-phenylprop-2-en-1-one

C22H23ClN2O2 — CID 171156677

IUPAC1-[(3aS,6aS)-1-[(2-chloro-3-hydroxyphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CC[C@H]2[C@@H]1CCN2Cc1cccc(O)c1Cl
InChIInChI=1S/C22H23ClN2O2/c23-22-17(7-4-8-20(22)26)15-24-13-11-19-18(24)12-14-25(19)21(27)10-9-16-5-2-1-3-6-16/h1-10,18-19,26H,11-15H2/t18-,19-/m0/s1
InChIKeyURGPQHWINLDXFL-OALUTQOASA-N
MW382.89 g/mol
LogP3.93
Rot. Bonds4

About 1-[(3aS,6aS)-1-[(2-chloro-3-hydroxyphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-phenylprop-2-en-1-one

1-[(3aS,6aS)-1-[(2-chloro-3-hydroxyphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-phenylprop-2-en-1-one (PubChem CID 171156677) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 1-[(3aS,6aS)-1-[(2-chloro-3-hydroxyphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-1-[(2-chloro-3-hydroxyphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-phenylprop-2-en-1-one
PubChem CID171156677
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name1-[(3aS,6aS)-1-[(2-chloro-3-hydroxyphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CC[C@H]2[C@@H]1CCN2Cc1cccc(O)c1Cl
InChIInChI=1S/C22H23ClN2O2/c23-22-17(7-4-8-20(22)26)15-24-13-11-19-18(24)12-14-25(19)21(27)10-9-16-5-2-1-3-6-16/h1-10,18-19,26H,11-15H2/t18-,19-/m0/s1
InChIKeyURGPQHWINLDXFL-OALUTQOASA-N
XLogP3.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-1-[(2-chloro-3-hydroxyphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[(3aS,6aS)-1-[(2-chloro-3-hydroxyphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-phenylprop-2-en-1-one (CID 171156677) is 1-[(3aS,6aS)-1-[(2-chloro-3-hydroxyphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-1-[(2-chloro-3-hydroxyphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[(3aS,6aS)-1-[(2-chloro-3-hydroxyphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-phenylprop-2-en-1-one is O=C(C=Cc1ccccc1)N1CC[C@H]2[C@@H]1CCN2Cc1cccc(O)c1Cl.
What is the InChIKey of 1-[(3aS,6aS)-1-[(2-chloro-3-hydroxyphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-phenylprop-2-en-1-one?
The InChIKey is URGPQHWINLDXFL-OALUTQOASA-N. The full InChI is InChI=1S/C22H23ClN2O2/c23-22-17(7-4-8-20(22)26)15-24-13-11-19-18(24)12-14-25(19)21(27)10-9-16-5-2-1-3-6-16/h1-10,18-19,26H,11-15H2/t18-,19-/m0/s1.
What are the key properties of 1-[(3aS,6aS)-1-[(2-chloro-3-hydroxyphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-phenylprop-2-en-1-one?
1-[(3aS,6aS)-1-[(2-chloro-3-hydroxyphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-phenylprop-2-en-1-one has a molecular weight of 382.89 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-1-[(2-chloro-3-hydroxyphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 171156677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).