2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

C19H27ClN2O — CID 134071380

IUPAC2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCC(C)(C)CN1CC2CN(C(=O)Cc3ccc(Cl)cc3)CC2C1
InChIInChI=1S/C19H27ClN2O/c1-19(2,3)13-21-9-15-11-22(12-16(15)10-21)18(23)8-14-4-6-17(20)7-5-14/h4-7,15-16H,8-13H2,1-3H3
InChIKeyJZIDGKVXDTVTRZ-UHFFFAOYSA-N
MW334.89 g/mol
LogP3.32
Rot. Bonds3

About 2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (PubChem CID 134071380) has the molecular formula C19H27ClN2O and a molecular weight of 334.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
PubChem CID134071380
Molecular FormulaC19H27ClN2O
Molecular Weight334.89 g/mol
Exact Mass334.18
IUPAC Name2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCC(C)(C)CN1CC2CN(C(=O)Cc3ccc(Cl)cc3)CC2C1
InChIInChI=1S/C19H27ClN2O/c1-19(2,3)13-21-9-15-11-22(12-16(15)10-21)18(23)8-14-4-6-17(20)7-5-14/h4-7,15-16H,8-13H2,1-3H3
InChIKeyJZIDGKVXDTVTRZ-UHFFFAOYSA-N
XLogP3.32
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97408659
2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 131651326
2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 170160022
tert-butyl 2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;5-[(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 162120116
1-[2-(4-chlorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119518
2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 81428539
N-tert-butyl-4-[2-(4-chlorophenyl)acetyl]piperazine-1-carboxamide
CID 110810778
2-(4-chlorophenyl)-1-[6-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone
CID 134075932
1-(4-acetylpiperidin-1-yl)-2-(4-chlorophenyl)ethanone
CID 110477076
4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811576
1-tert-butyl-4-[2-(4-chlorophenyl)acetyl]piperazin-2-one
CID 110873659
2-(4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119563636

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (CID 134071380) is 2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is CC(C)(C)CN1CC2CN(C(=O)Cc3ccc(Cl)cc3)CC2C1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The InChIKey is JZIDGKVXDTVTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O/c1-19(2,3)13-21-9-15-11-22(12-16(15)10-21)18(23)8-14-4-6-17(20)7-5-14/h4-7,15-16H,8-13H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone has a molecular weight of 334.89 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 134071380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).