2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid

C13H22N2O3S — CID 106305204

IUPAC2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCCN1CCSCC1
InChIInChI=1S/C13H22N2O3S/c1-13(2)9(10(13)12(17)18)11(16)14-3-4-15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyKYSGHORMBZUAQO-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.51
Rot. Bonds5

About 2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 106305204) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID106305204
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCCN1CCSCC1
InChIInChI=1S/C13H22N2O3S/c1-13(2)9(10(13)12(17)18)11(16)14-3-4-15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyKYSGHORMBZUAQO-UHFFFAOYSA-N
XLogP0.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,3S)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95859644
cis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95859643
3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 106326768
4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 106326432
cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066835
3-[2-(methanesulfonamido)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836137
(2S)-2-amino-N-(2-thiomorpholin-4-ylethyl)butanamide
CID 103813710
1-(2-thiomorpholin-4-ylethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 114173937
cis-(1R,3S)-2,2-dimethyl-3-[2-(tetrazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122066109
4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)piperidine-4-carboxylic acid
CID 106326529
2-amino-3-methyl-N-(2-thiomorpholin-4-ylethyl)butanamide
CID 103813658
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173928

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid (CID 106305204) is 2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)NCCN1CCSCC1.
What is the InChIKey of 2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is KYSGHORMBZUAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-13(2)9(10(13)12(17)18)11(16)14-3-4-15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 286.40 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-thiomorpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 106305204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).