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

C13H16ClN3O — CID 63092111

IUPAC4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-chlorobenzamide
SMILESNC(=O)c1ccc(N2CC[C@H]3CNC[C@H]32)c(Cl)c1
InChIInChI=1S/C13H16ClN3O/c14-10-5-8(13(15)18)1-2-11(10)17-4-3-9-6-16-7-12(9)17/h1-2,5,9,12,16H,3-4,6-7H2,(H2,15,18)/t9-,12+/m0/s1
InChIKeyKNIKRSJIQUKMBK-JOYOIKCWSA-N
MW265.74 g/mol
LogP1.24
Rot. Bonds2

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

4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-chlorobenzamide (PubChem CID 63092111) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-chlorobenzamide.

Molecular Properties

Compound Name4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-chlorobenzamide
PubChem CID63092111
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-chlorobenzamide
SMILESNC(=O)c1ccc(N2CC[C@H]3CNC[C@H]32)c(Cl)c1
InChIInChI=1S/C13H16ClN3O/c14-10-5-8(13(15)18)1-2-11(10)17-4-3-9-6-16-7-12(9)17/h1-2,5,9,12,16H,3-4,6-7H2,(H2,15,18)/t9-,12+/m0/s1
InChIKeyKNIKRSJIQUKMBK-JOYOIKCWSA-N
XLogP1.24
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide
CID 82747165
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CID 63873145
2-[1-(4-carbamoyl-2-chlorophenyl)pyrrolidin-2-yl]acetic acid
CID 63092740
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879068
3-chloro-4-(3-methylpiperazin-1-yl)benzamide
CID 65449432
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone
CID 102679214
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chlorophenyl)methanone
CID 43594709
3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide
CID 115300934
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide
CID 63092289
(3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 104839303
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide
CID 102679149
(3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 70849566

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-chlorobenzamide?
The IUPAC name of 4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-chlorobenzamide (CID 63092111) is 4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-chlorobenzamide.
What is the SMILES notation for 4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-chlorobenzamide?
The canonical SMILES for 4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-chlorobenzamide is NC(=O)c1ccc(N2CC[C@H]3CNC[C@H]32)c(Cl)c1.
What is the InChIKey of 4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-chlorobenzamide?
The InChIKey is KNIKRSJIQUKMBK-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H16ClN3O/c14-10-5-8(13(15)18)1-2-11(10)17-4-3-9-6-16-7-12(9)17/h1-2,5,9,12,16H,3-4,6-7H2,(H2,15,18)/t9-,12+/m0/s1.
What are the key properties of 4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-chlorobenzamide?
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-chlorobenzamide has a molecular weight of 265.74 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-chlorobenzamide is sourced from PubChem (CID 63092111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).