N-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetyl]-2-chlorobenzamide

C15H18ClN3O2 — CID 66212217

IUPACN-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetyl]-2-chlorobenzamide
SMILESO=C(CN1CC2CNCC2C1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C15H18ClN3O2/c16-13-4-2-1-3-12(13)15(21)18-14(20)9-19-7-10-5-17-6-11(10)8-19/h1-4,10-11,17H,5-9H2,(H,18,20,21)
InChIKeyCPGGVKZRTPYDHY-UHFFFAOYSA-N
MW307.78 g/mol
LogP0.75
Rot. Bonds3

About N-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetyl]-2-chlorobenzamide

N-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetyl]-2-chlorobenzamide (PubChem CID 66212217) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is N-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetyl]-2-chlorobenzamide
PubChem CID66212217
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC NameN-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetyl]-2-chlorobenzamide
SMILESO=C(CN1CC2CNCC2C1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C15H18ClN3O2/c16-13-4-2-1-3-12(13)15(21)18-14(20)9-19-7-10-5-17-6-11(10)8-19/h1-4,10-11,17H,5-9H2,(H,18,20,21)
InChIKeyCPGGVKZRTPYDHY-UHFFFAOYSA-N
XLogP0.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(3R)-3-aminopiperidin-1-yl]acetyl]-2-chlorobenzamide
CID 102985024
N-[2-[azetidin-3-yl(methyl)amino]acetyl]-2-chlorobenzamide
CID 66187394
N-[2-(4-amino-3-methylpiperidin-1-yl)acetyl]-2-chlorobenzamide
CID 79874609
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-benzylacetamide;hydrochloride
CID 120663951
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,5-dichlorophenyl)acetamide
CID 60972401
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-fluorophenyl)acetamide;hydrochloride
CID 120663957
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2-chloro-4-fluorophenyl)acetamide
CID 60972510
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 120663762
1-(2-chlorophenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106670373
(3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042182
N-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide
CID 66234412
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,4-difluorophenyl)acetamide
CID 60972273

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetyl]-2-chlorobenzamide?
The IUPAC name of N-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetyl]-2-chlorobenzamide (CID 66212217) is N-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetyl]-2-chlorobenzamide.
What is the SMILES notation for N-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetyl]-2-chlorobenzamide?
The canonical SMILES for N-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetyl]-2-chlorobenzamide is O=C(CN1CC2CNCC2C1)NC(=O)c1ccccc1Cl.
What is the InChIKey of N-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetyl]-2-chlorobenzamide?
The InChIKey is CPGGVKZRTPYDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c16-13-4-2-1-3-12(13)15(21)18-14(20)9-19-7-10-5-17-6-11(10)8-19/h1-4,10-11,17H,5-9H2,(H,18,20,21).
What are the key properties of N-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetyl]-2-chlorobenzamide?
N-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetyl]-2-chlorobenzamide has a molecular weight of 307.78 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetyl]-2-chlorobenzamide is sourced from PubChem (CID 66212217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).