ethyl 2-[5-(3-carbamoylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate

C17H23N3O5S — CID 141436862

IUPACethyl 2-[5-(3-carbamoylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate
SMILESCCOC(=O)CN1CC2CN(S(=O)(=O)c3cccc(C(N)=O)c3)CC2C1
InChIInChI=1S/C17H23N3O5S/c1-2-25-16(21)11-19-7-13-9-20(10-14(13)8-19)26(23,24)15-5-3-4-12(6-15)17(18)22/h3-6,13-14H,2,7-11H2,1H3,(H2,18,22)
InChIKeyHSNVCTWKBBQKCG-UHFFFAOYSA-N
MW381.45 g/mol
LogP-0.10
Rot. Bonds6

About ethyl 2-[5-(3-carbamoylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate

ethyl 2-[5-(3-carbamoylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate (PubChem CID 141436862) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl 2-[5-(3-carbamoylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(3-carbamoylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate
PubChem CID141436862
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Nameethyl 2-[5-(3-carbamoylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate
SMILESCCOC(=O)CN1CC2CN(S(=O)(=O)c3cccc(C(N)=O)c3)CC2C1
InChIInChI=1S/C17H23N3O5S/c1-2-25-16(21)11-19-7-13-9-20(10-14(13)8-19)26(23,24)15-5-3-4-12(6-15)17(18)22/h3-6,13-14H,2,7-11H2,1H3,(H2,18,22)
InChIKeyHSNVCTWKBBQKCG-UHFFFAOYSA-N
XLogP-0.10
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-carbamoylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(3-carbamoylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate (CID 141436862) is ethyl 2-[5-(3-carbamoylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(3-carbamoylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(3-carbamoylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate is CCOC(=O)CN1CC2CN(S(=O)(=O)c3cccc(C(N)=O)c3)CC2C1.
What is the InChIKey of ethyl 2-[5-(3-carbamoylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate?
The InChIKey is HSNVCTWKBBQKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-2-25-16(21)11-19-7-13-9-20(10-14(13)8-19)26(23,24)15-5-3-4-12(6-15)17(18)22/h3-6,13-14H,2,7-11H2,1H3,(H2,18,22).
What are the key properties of ethyl 2-[5-(3-carbamoylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate?
ethyl 2-[5-(3-carbamoylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate has a molecular weight of 381.45 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-carbamoylphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate is sourced from PubChem (CID 141436862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).