(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine

C13H18N2O4S — CID 115301679

IUPAC(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
SMILESN[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C13H18N2O4S/c14-10-4-5-15(9-10)20(16,17)11-2-3-12-13(8-11)19-7-1-6-18-12/h2-3,8,10H,1,4-7,9,14H2/t10-/m1/s1
InChIKeyDIIUPNLWQIFMCP-SNVBAGLBSA-N
MW298.36 g/mol
LogP0.57
Rot. Bonds2

About (3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine

(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine (PubChem CID 115301679) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
PubChem CID115301679
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
SMILESN[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C13H18N2O4S/c14-10-4-5-15(9-10)20(16,17)11-2-3-12-13(8-11)19-7-1-6-18-12/h2-3,8,10H,1,4-7,9,14H2/t10-/m1/s1
InChIKeyDIIUPNLWQIFMCP-SNVBAGLBSA-N
XLogP0.57
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-amine
CID 63767552
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol
CID 115744951
3-(2-bromoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 114801835
2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-N-methylethanamine
CID 120718522
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
CID 75412879
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine
CID 42947765
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-amine
CID 43556396
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane
CID 50848210
(2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine
CID 51957354

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine?
The IUPAC name of (3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine (CID 115301679) is (3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine is N[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of (3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine?
The InChIKey is DIIUPNLWQIFMCP-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N2O4S/c14-10-4-5-15(9-10)20(16,17)11-2-3-12-13(8-11)19-7-1-6-18-12/h2-3,8,10H,1,4-7,9,14H2/t10-/m1/s1.
What are the key properties of (3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine?
(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine has a molecular weight of 298.36 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine is sourced from PubChem (CID 115301679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).