4-(2-hydroxy-3-phenylmethoxypropyl)thiomorpholine-3-carboxylic acid

C15H21NO4S — CID 82897554

IUPAC4-(2-hydroxy-3-phenylmethoxypropyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1CC(O)COCc1ccccc1
InChIInChI=1S/C15H21NO4S/c17-13(10-20-9-12-4-2-1-3-5-12)8-16-6-7-21-11-14(16)15(18)19/h1-5,13-14,17H,6-11H2,(H,18,19)
InChIKeyXTVIJDDIJCTYTK-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.07
Rot. Bonds7

About 4-(2-hydroxy-3-phenylmethoxypropyl)thiomorpholine-3-carboxylic acid

4-(2-hydroxy-3-phenylmethoxypropyl)thiomorpholine-3-carboxylic acid (PubChem CID 82897554) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-(2-hydroxy-3-phenylmethoxypropyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxy-3-phenylmethoxypropyl)thiomorpholine-3-carboxylic acid
PubChem CID82897554
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name4-(2-hydroxy-3-phenylmethoxypropyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1CC(O)COCc1ccccc1
InChIInChI=1S/C15H21NO4S/c17-13(10-20-9-12-4-2-1-3-5-12)8-16-6-7-21-11-14(16)15(18)19/h1-5,13-14,17H,6-11H2,(H,18,19)
InChIKeyXTVIJDDIJCTYTK-UHFFFAOYSA-N
XLogP1.07
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-phenylmethoxypropan-2-ol
CID 115312774
4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid
CID 82905155
4-(2-amino-3-phenylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82904921
1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53346846
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742
1-(2-ethylthiomorpholin-4-yl)-3-phenylmethoxypropan-2-ol
CID 115666599
1-(2-hydroxy-3-phenylmethoxypropyl)piperidin-4-ol
CID 60632394
1-[(2S)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-one
CID 95357977
1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-ol
CID 95232047
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21236635
1-(4-methylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 2834350

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-phenylmethoxypropyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-hydroxy-3-phenylmethoxypropyl)thiomorpholine-3-carboxylic acid (CID 82897554) is 4-(2-hydroxy-3-phenylmethoxypropyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxy-3-phenylmethoxypropyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-hydroxy-3-phenylmethoxypropyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1CC(O)COCc1ccccc1.
What is the InChIKey of 4-(2-hydroxy-3-phenylmethoxypropyl)thiomorpholine-3-carboxylic acid?
The InChIKey is XTVIJDDIJCTYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c17-13(10-20-9-12-4-2-1-3-5-12)8-16-6-7-21-11-14(16)15(18)19/h1-5,13-14,17H,6-11H2,(H,18,19).
What are the key properties of 4-(2-hydroxy-3-phenylmethoxypropyl)thiomorpholine-3-carboxylic acid?
4-(2-hydroxy-3-phenylmethoxypropyl)thiomorpholine-3-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-phenylmethoxypropyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82897554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).