methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate

C14H25NO2S — CID 117238166

IUPACmethyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate
SMILESCOC(=O)C(CN1CCCCCC1)C1CCSC1
InChIInChI=1S/C14H25NO2S/c1-17-14(16)13(12-6-9-18-11-12)10-15-7-4-2-3-5-8-15/h12-13H,2-11H2,1H3
InChIKeyFPTJSDMQSSCBHL-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.40
Rot. Bonds4

About methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate

methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate (PubChem CID 117238166) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate
PubChem CID117238166
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Namemethyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate
SMILESCOC(=O)C(CN1CCCCCC1)C1CCSC1
InChIInChI=1S/C14H25NO2S/c1-17-14(16)13(12-6-9-18-11-12)10-15-7-4-2-3-5-8-15/h12-13H,2-11H2,1H3
InChIKeyFPTJSDMQSSCBHL-UHFFFAOYSA-N
XLogP2.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid
CID 117238165
methyl 3-hydroxy-2-(thiolan-3-yl)propanoate
CID 117238513
methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate
CID 117239589
methyl 2-(thiolan-3-yl)propanoate
CID 176838406
methyl 2-amino-3-piperidin-1-ylpropanoate
CID 10988984
methyl 3-(azepan-1-yl)-2-bromopropanoate
CID 81099899
2-(azepan-1-yl)-1-(thian-4-yl)ethanamine
CID 117238618
methyl 3-(methylamino)-2-(thian-4-yl)propanoate
CID 117239539
methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate
CID 117239630
2-cyclopropyl-3-pyrrolidin-1-ylpropanoic acid
CID 117245478
methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate
CID 117242458
methyl 2-cyclopropyl-2-(2-piperidin-1-ylethylamino)acetate
CID 103244360

Frequently Asked Questions

What is the IUPAC name of methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate?
The IUPAC name of methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate (CID 117238166) is methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate.
What is the SMILES notation for methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate?
The canonical SMILES for methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate is COC(=O)C(CN1CCCCCC1)C1CCSC1.
What is the InChIKey of methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate?
The InChIKey is FPTJSDMQSSCBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-17-14(16)13(12-6-9-18-11-12)10-15-7-4-2-3-5-8-15/h12-13H,2-11H2,1H3.
What are the key properties of methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate?
methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate has a molecular weight of 271.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate is sourced from PubChem (CID 117238166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).