ethyl N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)carbamate

C10H19N3O4S — CID 102680964

IUPACethyl N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)carbamate
SMILESCCOC(=O)NS(=O)(=O)N1CC2CCCNC2C1
InChIInChI=1S/C10H19N3O4S/c1-2-17-10(14)12-18(15,16)13-6-8-4-3-5-11-9(8)7-13/h8-9,11H,2-7H2,1H3,(H,12,14)
InChIKeyJZVNBTVBKWXUJI-UHFFFAOYSA-N
MW277.35 g/mol
LogP-0.34
Rot. Bonds3

About ethyl N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)carbamate

ethyl N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)carbamate (PubChem CID 102680964) has the molecular formula C10H19N3O4S and a molecular weight of 277.35 g/mol. Its IUPAC name is ethyl N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)carbamate.

Molecular Properties

Compound Nameethyl N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)carbamate
PubChem CID102680964
Molecular FormulaC10H19N3O4S
Molecular Weight277.35 g/mol
Exact Mass277.11
IUPAC Nameethyl N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)carbamate
SMILESCCOC(=O)NS(=O)(=O)N1CC2CCCNC2C1
InChIInChI=1S/C10H19N3O4S/c1-2-17-10(14)12-18(15,16)13-6-8-4-3-5-11-9(8)7-13/h8-9,11H,2-7H2,1H3,(H,12,14)
InChIKeyJZVNBTVBKWXUJI-UHFFFAOYSA-N
XLogP-0.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)carbamate?
The IUPAC name of ethyl N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)carbamate (CID 102680964) is ethyl N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)carbamate.
What is the SMILES notation for ethyl N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)carbamate?
The canonical SMILES for ethyl N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)carbamate is CCOC(=O)NS(=O)(=O)N1CC2CCCNC2C1.
What is the InChIKey of ethyl N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)carbamate?
The InChIKey is JZVNBTVBKWXUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4S/c1-2-17-10(14)12-18(15,16)13-6-8-4-3-5-11-9(8)7-13/h8-9,11H,2-7H2,1H3,(H,12,14).
What are the key properties of ethyl N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)carbamate?
ethyl N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)carbamate has a molecular weight of 277.35 g/mol, XLogP of -0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)carbamate is sourced from PubChem (CID 102680964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).