2-[3-(3-oxo-3-thiomorpholin-4-ylpropyl)phenyl]cyclopropane-1-carboxylic acid

C17H21NO3S — CID 154312089

IUPAC2-[3-(3-oxo-3-thiomorpholin-4-ylpropyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1cccc(CCC(=O)N2CCSCC2)c1
InChIInChI=1S/C17H21NO3S/c19-16(18-6-8-22-9-7-18)5-4-12-2-1-3-13(10-12)14-11-15(14)17(20)21/h1-3,10,14-15H,4-9,11H2,(H,20,21)
InChIKeyIWXXVISHLWMQRR-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.38
Rot. Bonds5

About 2-[3-(3-oxo-3-thiomorpholin-4-ylpropyl)phenyl]cyclopropane-1-carboxylic acid

2-[3-(3-oxo-3-thiomorpholin-4-ylpropyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 154312089) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[3-(3-oxo-3-thiomorpholin-4-ylpropyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-oxo-3-thiomorpholin-4-ylpropyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID154312089
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name2-[3-(3-oxo-3-thiomorpholin-4-ylpropyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1cccc(CCC(=O)N2CCSCC2)c1
InChIInChI=1S/C17H21NO3S/c19-16(18-6-8-22-9-7-18)5-4-12-2-1-3-13(10-12)14-11-15(14)17(20)21/h1-3,10,14-15H,4-9,11H2,(H,20,21)
InChIKeyIWXXVISHLWMQRR-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(thian-4-yl)phenyl]propanoic acid
CID 117379776
4-ethyl-2-(3-propylphenyl)cyclohexane-1-carboxylic acid
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[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
CID 52910524
[(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
CID 95151146
3-(3-aminophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43309005
(3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135095407
1-(4-cyclopropylpiperazin-1-yl)-3-phenylpropan-1-one
CID 110708530
3-pyridin-4-yl-1-(1,3-thiazolidin-3-yl)propan-1-one
CID 123982868
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714
1-(4-cyclopropylpiperazin-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 86853553
2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 23423018
trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 28912189

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-oxo-3-thiomorpholin-4-ylpropyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(3-oxo-3-thiomorpholin-4-ylpropyl)phenyl]cyclopropane-1-carboxylic acid (CID 154312089) is 2-[3-(3-oxo-3-thiomorpholin-4-ylpropyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(3-oxo-3-thiomorpholin-4-ylpropyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(3-oxo-3-thiomorpholin-4-ylpropyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1cccc(CCC(=O)N2CCSCC2)c1.
What is the InChIKey of 2-[3-(3-oxo-3-thiomorpholin-4-ylpropyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is IWXXVISHLWMQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-16(18-6-8-22-9-7-18)5-4-12-2-1-3-13(10-12)14-11-15(14)17(20)21/h1-3,10,14-15H,4-9,11H2,(H,20,21).
What are the key properties of 2-[3-(3-oxo-3-thiomorpholin-4-ylpropyl)phenyl]cyclopropane-1-carboxylic acid?
2-[3-(3-oxo-3-thiomorpholin-4-ylpropyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-oxo-3-thiomorpholin-4-ylpropyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154312089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).