ethyl 3-[2-[(3R)-3-(hydroxymethyl)thiomorpholine-4-carbonyl]phenyl]propanoate

C17H23NO4S — CID 156874429

IUPACethyl 3-[2-[(3R)-3-(hydroxymethyl)thiomorpholine-4-carbonyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccccc1C(=O)N1CCSC[C@H]1CO
InChIInChI=1S/C17H23NO4S/c1-2-22-16(20)8-7-13-5-3-4-6-15(13)17(21)18-9-10-23-12-14(18)11-19/h3-6,14,19H,2,7-12H2,1H3/t14-/m1/s1
InChIKeyINUPCFVHYNQWQP-CQSZACIVSA-N
MW337.44 g/mol
LogP1.73
Rot. Bonds6

About ethyl 3-[2-[(3R)-3-(hydroxymethyl)thiomorpholine-4-carbonyl]phenyl]propanoate

ethyl 3-[2-[(3R)-3-(hydroxymethyl)thiomorpholine-4-carbonyl]phenyl]propanoate (PubChem CID 156874429) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is ethyl 3-[2-[(3R)-3-(hydroxymethyl)thiomorpholine-4-carbonyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(3R)-3-(hydroxymethyl)thiomorpholine-4-carbonyl]phenyl]propanoate
PubChem CID156874429
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nameethyl 3-[2-[(3R)-3-(hydroxymethyl)thiomorpholine-4-carbonyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccccc1C(=O)N1CCSC[C@H]1CO
InChIInChI=1S/C17H23NO4S/c1-2-22-16(20)8-7-13-5-3-4-6-15(13)17(21)18-9-10-23-12-14(18)11-19/h3-6,14,19H,2,7-12H2,1H3/t14-/m1/s1
InChIKeyINUPCFVHYNQWQP-CQSZACIVSA-N
XLogP1.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(3R)-3-(hydroxymethyl)thiomorpholine-4-carbonyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-[(3R)-3-(hydroxymethyl)thiomorpholine-4-carbonyl]phenyl]propanoate (CID 156874429) is ethyl 3-[2-[(3R)-3-(hydroxymethyl)thiomorpholine-4-carbonyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(3R)-3-(hydroxymethyl)thiomorpholine-4-carbonyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[(3R)-3-(hydroxymethyl)thiomorpholine-4-carbonyl]phenyl]propanoate is CCOC(=O)CCc1ccccc1C(=O)N1CCSC[C@H]1CO.
What is the InChIKey of ethyl 3-[2-[(3R)-3-(hydroxymethyl)thiomorpholine-4-carbonyl]phenyl]propanoate?
The InChIKey is INUPCFVHYNQWQP-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-2-22-16(20)8-7-13-5-3-4-6-15(13)17(21)18-9-10-23-12-14(18)11-19/h3-6,14,19H,2,7-12H2,1H3/t14-/m1/s1.
What are the key properties of ethyl 3-[2-[(3R)-3-(hydroxymethyl)thiomorpholine-4-carbonyl]phenyl]propanoate?
ethyl 3-[2-[(3R)-3-(hydroxymethyl)thiomorpholine-4-carbonyl]phenyl]propanoate has a molecular weight of 337.44 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(3R)-3-(hydroxymethyl)thiomorpholine-4-carbonyl]phenyl]propanoate is sourced from PubChem (CID 156874429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).