4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid

C15H18N2O3S — CID 115913897

IUPAC4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid
SMILESNc1ccc(C2(C(=O)N3CCSCC3C(=O)O)CC2)cc1
InChIInChI=1S/C15H18N2O3S/c16-11-3-1-10(2-4-11)15(5-6-15)14(20)17-7-8-21-9-12(17)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)
InChIKeyGCBXJGCAOGGOJF-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.33
Rot. Bonds3

About 4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid

4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid (PubChem CID 115913897) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid
PubChem CID115913897
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid
SMILESNc1ccc(C2(C(=O)N3CCSCC3C(=O)O)CC2)cc1
InChIInChI=1S/C15H18N2O3S/c16-11-3-1-10(2-4-11)15(5-6-15)14(20)17-7-8-21-9-12(17)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)
InChIKeyGCBXJGCAOGGOJF-UHFFFAOYSA-N
XLogP1.33
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[1-(4-aminophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 103930599
(4R)-3-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144833
4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82904188
4-(1-aminocyclobutanecarbonyl)thiomorpholine-3-carboxylic acid
CID 82904599
4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 82904926
1-(1-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxylic acid
CID 43239493
(2R)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 78922091
1-[4-[(3S)-3-methylthiomorpholine-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one
CID 167766544
(2S)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 66264111
4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 82901567
4-(4-ethylpiperidine-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 82904016
[1-(4-aminophenyl)cyclopropyl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 115913231

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid (CID 115913897) is 4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid is Nc1ccc(C2(C(=O)N3CCSCC3C(=O)O)CC2)cc1.
What is the InChIKey of 4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid?
The InChIKey is GCBXJGCAOGGOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c16-11-3-1-10(2-4-11)15(5-6-15)14(20)17-7-8-21-9-12(17)13(18)19/h1-4,12H,5-9,16H2,(H,18,19).
What are the key properties of 4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid?
4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid has a molecular weight of 306.39 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 115913897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).