[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrrol-2-yl]methanamine

C13H21N3O3S — CID 66371898

IUPAC[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrrol-2-yl]methanamine
SMILESCCn1cc(S(=O)(=O)N2CC3CCC(C2)O3)cc1CN
InChIInChI=1S/C13H21N3O3S/c1-2-15-9-13(5-10(15)6-14)20(17,18)16-7-11-3-4-12(8-16)19-11/h5,9,11-12H,2-4,6-8,14H2,1H3
InChIKeyFSCYMOQBIBAKEZ-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.52
Rot. Bonds4

About [1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrrol-2-yl]methanamine

[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrrol-2-yl]methanamine (PubChem CID 66371898) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is [1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrrol-2-yl]methanamine.

Molecular Properties

Compound Name[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrrol-2-yl]methanamine
PubChem CID66371898
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrrol-2-yl]methanamine
SMILESCCn1cc(S(=O)(=O)N2CC3CCC(C2)O3)cc1CN
InChIInChI=1S/C13H21N3O3S/c1-2-15-9-13(5-10(15)6-14)20(17,18)16-7-11-3-4-12(8-16)19-11/h5,9,11-12H,2-4,6-8,14H2,1H3
InChIKeyFSCYMOQBIBAKEZ-UHFFFAOYSA-N
XLogP0.52
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrrol-2-yl]methanamine?
The IUPAC name of [1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrrol-2-yl]methanamine (CID 66371898) is [1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrrol-2-yl]methanamine.
What is the SMILES notation for [1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrrol-2-yl]methanamine?
The canonical SMILES for [1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrrol-2-yl]methanamine is CCn1cc(S(=O)(=O)N2CC3CCC(C2)O3)cc1CN.
What is the InChIKey of [1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrrol-2-yl]methanamine?
The InChIKey is FSCYMOQBIBAKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-2-15-9-13(5-10(15)6-14)20(17,18)16-7-11-3-4-12(8-16)19-11/h5,9,11-12H,2-4,6-8,14H2,1H3.
What are the key properties of [1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrrol-2-yl]methanamine?
[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrrol-2-yl]methanamine has a molecular weight of 299.40 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrrol-2-yl]methanamine is sourced from PubChem (CID 66371898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).