2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone

C13H15ClN2O2 — CID 66211015

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone
SMILESO=C(c1cc(Cl)ccc1O)N1CC2CNCC2C1
InChIInChI=1S/C13H15ClN2O2/c14-10-1-2-12(17)11(3-10)13(18)16-6-8-4-15-5-9(8)7-16/h1-3,8-9,15,17H,4-7H2
InChIKeyCYRFQLMEZUSYPA-UHFFFAOYSA-N
MW266.73 g/mol
LogP1.34
Rot. Bonds1

About 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone (PubChem CID 66211015) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone
PubChem CID66211015
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone
SMILESO=C(c1cc(Cl)ccc1O)N1CC2CNCC2C1
InChIInChI=1S/C13H15ClN2O2/c14-10-1-2-12(17)11(3-10)13(18)16-6-8-4-15-5-9(8)7-16/h1-3,8-9,15,17H,4-7H2
InChIKeyCYRFQLMEZUSYPA-UHFFFAOYSA-N
XLogP1.34
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 120658746
2-[1-(5-chloro-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid
CID 116680916
(5-chloro-2-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918777
[(3S)-3-aminopyrrolidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 94339999
(5-chloro-2-hydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 93032502
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1H-indol-2-yl)methanone
CID 58646827
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-chlorofuran-3-yl)methanone
CID 106688551
(5-chloro-2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 18108514
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-chloroquinolin-2-yl)methanone;dihydrochloride
CID 126774460
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone
CID 126790453
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 124514443
1-(5-chloro-2-hydroxybenzoyl)piperidine-4-carboxylic acid
CID 24691005

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone (CID 66211015) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone is O=C(c1cc(Cl)ccc1O)N1CC2CNCC2C1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone?
The InChIKey is CYRFQLMEZUSYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c14-10-1-2-12(17)11(3-10)13(18)16-6-8-4-15-5-9(8)7-16/h1-3,8-9,15,17H,4-7H2.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone has a molecular weight of 266.73 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-chloro-2-hydroxyphenyl)methanone is sourced from PubChem (CID 66211015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).