methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate

C18H23NO4S — CID 70757141

IUPACmethyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate
SMILESCOC(=O)c1cc(OCC2CCC2)cc(C(=O)N2CCSCC2)c1
InChIInChI=1S/C18H23NO4S/c1-22-18(21)15-9-14(17(20)19-5-7-24-8-6-19)10-16(11-15)23-12-13-3-2-4-13/h9-11,13H,2-8,12H2,1H3
InChIKeyVLKIOULZLIKMOZ-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.84
Rot. Bonds5

About methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate

methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate (PubChem CID 70757141) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate
PubChem CID70757141
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Namemethyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate
SMILESCOC(=O)c1cc(OCC2CCC2)cc(C(=O)N2CCSCC2)c1
InChIInChI=1S/C18H23NO4S/c1-22-18(21)15-9-14(17(20)19-5-7-24-8-6-19)10-16(11-15)23-12-13-3-2-4-13/h9-11,13H,2-8,12H2,1H3
InChIKeyVLKIOULZLIKMOZ-UHFFFAOYSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(cyclobutylmethoxy)benzoate
CID 70784227
dimethyl 5-[[(3S)-pyrrolidin-3-yl]methoxy]benzene-1,3-dicarboxylate
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methyl 3-(cyclobutylmethoxy)-5-[[(3R,4R)-4-hydroxypiperidin-3-yl]carbamoyl]benzoate
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methyl 3-(cyclobutylmethoxy)-5-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]benzoate
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[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
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methyl 3-(cyclobutylmethoxy)-5-(1,4-dioxan-2-ylmethylcarbamoyl)benzoate
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(3,5-dimethoxyphenyl)-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110411665
methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate
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3-azabicyclo[3.3.1]nonan-3-yl-[3-(cyclopropylmethoxy)-5-hydroxyphenyl]methanone
CID 171153449
1-[3-(cyclobutylmethoxy)-5-fluorophenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate?
The IUPAC name of methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate (CID 70757141) is methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate.
What is the SMILES notation for methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate?
The canonical SMILES for methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate is COC(=O)c1cc(OCC2CCC2)cc(C(=O)N2CCSCC2)c1.
What is the InChIKey of methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate?
The InChIKey is VLKIOULZLIKMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-22-18(21)15-9-14(17(20)19-5-7-24-8-6-19)10-16(11-15)23-12-13-3-2-4-13/h9-11,13H,2-8,12H2,1H3.
What are the key properties of methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate?
methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate has a molecular weight of 349.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate is sourced from PubChem (CID 70757141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).