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

C14H19N3O2 — CID 70202678

IUPAC3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1N1CC2CNCC2C1
InChIInChI=1S/C14H19N3O2/c1-19-13-3-2-9(14(15)18)4-12(13)17-7-10-5-16-6-11(10)8-17/h2-4,10-11,16H,5-8H2,1H3,(H2,15,18)
InChIKeyJHAXKAYUQHBISD-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.45
Rot. Bonds3

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

3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxybenzamide (PubChem CID 70202678) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxybenzamide
PubChem CID70202678
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1N1CC2CNCC2C1
InChIInChI=1S/C14H19N3O2/c1-19-13-3-2-9(14(15)18)4-12(13)17-7-10-5-16-6-11(10)8-17/h2-4,10-11,16H,5-8H2,1H3,(H2,15,18)
InChIKeyJHAXKAYUQHBISD-UHFFFAOYSA-N
XLogP0.45
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline
CID 70202679
(3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 71262063
1-(5-carbamoyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50873701
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 66212567
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone
CID 120657561
(3,4-dimethoxyphenyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 63909017
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-methoxy-5-methylphenyl)methanone
CID 66212578
(5-carbamoyl-2-methoxyphenyl) methyl carbonate
CID 122661696
3-formyl-4-methoxybenzamide
CID 23141386
(3aS,6aR)-5-(3,4-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665492
N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-3-morpholin-4-ylbenzamide
CID 56894840
[(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

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxybenzamide?
The IUPAC name of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxybenzamide (CID 70202678) is 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxybenzamide.
What is the SMILES notation for 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxybenzamide?
The canonical SMILES for 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxybenzamide is COc1ccc(C(N)=O)cc1N1CC2CNCC2C1.
What is the InChIKey of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxybenzamide?
The InChIKey is JHAXKAYUQHBISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-19-13-3-2-9(14(15)18)4-12(13)17-7-10-5-16-6-11(10)8-17/h2-4,10-11,16H,5-8H2,1H3,(H2,15,18).
What are the key properties of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxybenzamide?
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxybenzamide has a molecular weight of 261.32 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxybenzamide is sourced from PubChem (CID 70202678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).