methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate

C20H28N2O7S — CID 43053567

IUPACmethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H28N2O7S/c1-27-19(23)7-3-2-4-10-21-20(24)16-6-5-11-22(16)30(25,26)15-8-9-17-18(14-15)29-13-12-28-17/h8-9,14,16H,2-7,10-13H2,1H3,(H,21,24)
InChIKeyMXYVVPVYKPMPKY-UHFFFAOYSA-N
MW440.52 g/mol
LogP1.46
Rot. Bonds9

About methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate

methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate (PubChem CID 43053567) has the molecular formula C20H28N2O7S and a molecular weight of 440.52 g/mol. Its IUPAC name is methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate
PubChem CID43053567
Molecular FormulaC20H28N2O7S
Molecular Weight440.52 g/mol
Exact Mass440.16
IUPAC Namemethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H28N2O7S/c1-27-19(23)7-3-2-4-10-21-20(24)16-6-5-11-22(16)30(25,26)15-8-9-17-18(14-15)29-13-12-28-17/h8-9,14,16H,2-7,10-13H2,1H3,(H,21,24)
InChIKeyMXYVVPVYKPMPKY-UHFFFAOYSA-N
XLogP1.46
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619724
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
CID 42907955
N-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 24619947
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 25483977
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide
CID 43008366
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 30261453
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619880
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide
CID 30381376
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 51716492
(2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 25491791

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate?
The IUPAC name of methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate (CID 43053567) is methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate is COC(=O)CCCCCNC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate?
The InChIKey is MXYVVPVYKPMPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O7S/c1-27-19(23)7-3-2-4-10-21-20(24)16-6-5-11-22(16)30(25,26)15-8-9-17-18(14-15)29-13-12-28-17/h8-9,14,16H,2-7,10-13H2,1H3,(H,21,24).
What are the key properties of methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate?
methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate has a molecular weight of 440.52 g/mol, XLogP of 1.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate is sourced from PubChem (CID 43053567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).