methyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate

C14H27NO2S — CID 64615405

IUPACmethyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate
SMILESCCCNC1CCCCCC1SCCC(=O)OC
InChIInChI=1S/C14H27NO2S/c1-3-10-15-12-7-5-4-6-8-13(12)18-11-9-14(16)17-2/h12-13,15H,3-11H2,1-2H3
InChIKeyAEDQGWKGOCQMKG-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.98
Rot. Bonds7

About methyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate

methyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate (PubChem CID 64615405) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is methyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate
PubChem CID64615405
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Namemethyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate
SMILESCCCNC1CCCCCC1SCCC(=O)OC
InChIInChI=1S/C14H27NO2S/c1-3-10-15-12-7-5-4-6-8-13(12)18-11-9-14(16)17-2/h12-13,15H,3-11H2,1-2H3
InChIKeyAEDQGWKGOCQMKG-UHFFFAOYSA-N
XLogP2.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate (CID 64615405) is methyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate is CCCNC1CCCCCC1SCCC(=O)OC.
What is the InChIKey of methyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate?
The InChIKey is AEDQGWKGOCQMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-3-10-15-12-7-5-4-6-8-13(12)18-11-9-14(16)17-2/h12-13,15H,3-11H2,1-2H3.
What are the key properties of methyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate?
methyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate has a molecular weight of 273.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate is sourced from PubChem (CID 64615405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).