methyl 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]propanoate

C18H27NO3S — CID 177337770

IUPACmethyl 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(Sc2ccccc2OC(C)C)CC1
InChIInChI=1S/C18H27NO3S/c1-14(2)22-16-6-4-5-7-17(16)23-15-8-11-19(12-9-15)13-10-18(20)21-3/h4-7,14-15H,8-13H2,1-3H3
InChIKeyHSYQKZYNXHECKW-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.59
Rot. Bonds7

About methyl 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]propanoate

methyl 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]propanoate (PubChem CID 177337770) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is methyl 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]propanoate
PubChem CID177337770
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Namemethyl 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(Sc2ccccc2OC(C)C)CC1
InChIInChI=1S/C18H27NO3S/c1-14(2)22-16-6-4-5-7-17(16)23-15-8-11-19(12-9-15)13-10-18(20)21-3/h4-7,14-15H,8-13H2,1-3H3
InChIKeyHSYQKZYNXHECKW-UHFFFAOYSA-N
XLogP3.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
CID 177337465
methyl 3-(N-methyl-2-propan-2-yloxyanilino)propanoate
CID 117029474
methyl 2-[2-[1-(1-methylpiperidin-4-yl)ethoxy]phenyl]acetate
CID 117054282
propan-2-yl 3-(4-benzoylpiperidin-1-yl)propanoate
CID 56807214
ethyl 3-(4-benzhydrylpiperidin-1-yl)propanoate;methane
CID 158654311
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-propan-2-yloxyphenyl)propanamide
CID 109029549
propan-2-yl 3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate
CID 110186525
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
1-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]ethanol
CID 111113750
(2R)-2-hydroxy-2-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]acetamide
CID 129489722

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]propanoate (CID 177337770) is methyl 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]propanoate is COC(=O)CCN1CCC(Sc2ccccc2OC(C)C)CC1.
What is the InChIKey of methyl 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]propanoate?
The InChIKey is HSYQKZYNXHECKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-14(2)22-16-6-4-5-7-17(16)23-15-8-11-19(12-9-15)13-10-18(20)21-3/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of methyl 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]propanoate?
methyl 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]propanoate has a molecular weight of 337.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-propan-2-yloxyphenyl)sulfanylpiperidin-1-yl]propanoate is sourced from PubChem (CID 177337770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).