methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate

C15H27NO4S — CID 117239589

IUPACmethyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate
SMILESCOC(=O)C(CN1CCCCCC1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C15H27NO4S/c1-20-15(17)14(12-16-8-4-2-3-5-9-16)13-6-10-21(18,19)11-7-13/h13-14H,2-12H2,1H3
InChIKeyCWEVZKANCICUPD-UHFFFAOYSA-N
MW317.45 g/mol
LogP1.48
Rot. Bonds4

About methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate

methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate (PubChem CID 117239589) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate
PubChem CID117239589
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Namemethyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate
SMILESCOC(=O)C(CN1CCCCCC1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C15H27NO4S/c1-20-15(17)14(12-16-8-4-2-3-5-9-16)13-6-10-21(18,19)11-7-13/h13-14H,2-12H2,1H3
InChIKeyCWEVZKANCICUPD-UHFFFAOYSA-N
XLogP1.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate
CID 117239630
methyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate
CID 117239605
methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate
CID 117239606
methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate
CID 117238182
1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol
CID 117238604
methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate
CID 117238166
methyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate
CID 114083688
3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid
CID 117239593
methyl 2-amino-3-piperidin-1-ylpropanoate
CID 10988984
methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
CID 117238483
methyl (2R)-3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 1477150
methyl 3-(azepan-1-yl)-2-bromopropanoate
CID 81099899

Frequently Asked Questions

What is the IUPAC name of methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate?
The IUPAC name of methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate (CID 117239589) is methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate.
What is the SMILES notation for methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate?
The canonical SMILES for methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate is COC(=O)C(CN1CCCCCC1)C1CCS(=O)(=O)CC1.
What is the InChIKey of methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate?
The InChIKey is CWEVZKANCICUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-20-15(17)14(12-16-8-4-2-3-5-9-16)13-6-10-21(18,19)11-7-13/h13-14H,2-12H2,1H3.
What are the key properties of methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate?
methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate has a molecular weight of 317.45 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate is sourced from PubChem (CID 117239589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).