1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone

C22H24N2O4 — CID 171679616

IUPAC1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[C@H]2[C@H]1CCN2C(=O)COc1ccc(O)cc1
InChIInChI=1S/C22H24N2O4/c25-17-6-8-18(9-7-17)28-15-22(27)24-13-11-19-20(24)10-12-23(19)21(26)14-16-4-2-1-3-5-16/h1-9,19-20,25H,10-15H2/t19-,20+/m1/s1
InChIKeyHEPZMKFCVJRRDL-UXHICEINSA-N
MW380.44 g/mol
LogP2.22
Rot. Bonds5

About 1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone

1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone (PubChem CID 171679616) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone
PubChem CID171679616
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[C@H]2[C@H]1CCN2C(=O)COc1ccc(O)cc1
InChIInChI=1S/C22H24N2O4/c25-17-6-8-18(9-7-17)28-15-22(27)24-13-11-19-20(24)10-12-23(19)21(26)14-16-4-2-1-3-5-16/h1-9,19-20,25H,10-15H2/t19-,20+/m1/s1
InChIKeyHEPZMKFCVJRRDL-UXHICEINSA-N
XLogP2.22
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787
1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone
CID 97459058
(2R)-1-[2-(4-phenylmethoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370502
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154693
(3aR,7aR)-4-(2-methoxyethyl)-1-(2-phenylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460734
2-(4-hydroxyphenyl)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 78828531
cyclopropylbenzene;4-[2-(4-hydroxyphenoxy)acetyl]piperazine-1-carbaldehyde
CID 164556779
1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone
CID 124799840
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 25482819
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 42904627

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone (CID 171679616) is 1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CC[C@H]2[C@H]1CCN2C(=O)COc1ccc(O)cc1.
What is the InChIKey of 1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone?
The InChIKey is HEPZMKFCVJRRDL-UXHICEINSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-17-6-8-18(9-7-17)28-15-22(27)24-13-11-19-20(24)10-12-23(19)21(26)14-16-4-2-1-3-5-16/h1-9,19-20,25H,10-15H2/t19-,20+/m1/s1.
What are the key properties of 1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone?
1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone has a molecular weight of 380.44 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone is sourced from PubChem (CID 171679616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).