4-[2-(1-methoxycyclobutyl)acetyl]thiomorpholine-3-carboxylic acid

C12H19NO4S — CID 103555772

IUPAC4-[2-(1-methoxycyclobutyl)acetyl]thiomorpholine-3-carboxylic acid
SMILESCOC1(CC(=O)N2CCSCC2C(=O)O)CCC1
InChIInChI=1S/C12H19NO4S/c1-17-12(3-2-4-12)7-10(14)13-5-6-18-8-9(13)11(15)16/h9H,2-8H2,1H3,(H,15,16)
InChIKeyFJVCCTQISFDVGC-UHFFFAOYSA-N
MW273.35 g/mol
LogP0.97
Rot. Bonds4

About 4-[2-(1-methoxycyclobutyl)acetyl]thiomorpholine-3-carboxylic acid

4-[2-(1-methoxycyclobutyl)acetyl]thiomorpholine-3-carboxylic acid (PubChem CID 103555772) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 4-[2-(1-methoxycyclobutyl)acetyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1-methoxycyclobutyl)acetyl]thiomorpholine-3-carboxylic acid
PubChem CID103555772
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name4-[2-(1-methoxycyclobutyl)acetyl]thiomorpholine-3-carboxylic acid
SMILESCOC1(CC(=O)N2CCSCC2C(=O)O)CCC1
InChIInChI=1S/C12H19NO4S/c1-17-12(3-2-4-12)7-10(14)13-5-6-18-8-9(13)11(15)16/h9H,2-8H2,1H3,(H,15,16)
InChIKeyFJVCCTQISFDVGC-UHFFFAOYSA-N
XLogP0.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-methoxyethoxy)acetyl]thiomorpholine-3-carboxylic acid
CID 82900985
4-[2-(azetidin-3-yl)acetyl]thiomorpholine-3-carboxylic acid
CID 82904022
4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
CID 82904428
4-(1-aminocyclobutanecarbonyl)thiomorpholine-3-carboxylic acid
CID 82904599
4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid
CID 82900928
1-[2-(1-methoxycyclobutyl)acetyl]azetidine-3-carboxylic acid
CID 103555656
4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
CID 78979641
4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 82901567
4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82906238
4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82901485
4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid
CID 78980264
4-(8-azaspiro[4.5]decane-8-carbonyl)thiomorpholine-3-carboxylic acid
CID 82902989

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methoxycyclobutyl)acetyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(1-methoxycyclobutyl)acetyl]thiomorpholine-3-carboxylic acid (CID 103555772) is 4-[2-(1-methoxycyclobutyl)acetyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(1-methoxycyclobutyl)acetyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(1-methoxycyclobutyl)acetyl]thiomorpholine-3-carboxylic acid is COC1(CC(=O)N2CCSCC2C(=O)O)CCC1.
What is the InChIKey of 4-[2-(1-methoxycyclobutyl)acetyl]thiomorpholine-3-carboxylic acid?
The InChIKey is FJVCCTQISFDVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-17-12(3-2-4-12)7-10(14)13-5-6-18-8-9(13)11(15)16/h9H,2-8H2,1H3,(H,15,16).
What are the key properties of 4-[2-(1-methoxycyclobutyl)acetyl]thiomorpholine-3-carboxylic acid?
4-[2-(1-methoxycyclobutyl)acetyl]thiomorpholine-3-carboxylic acid has a molecular weight of 273.35 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methoxycyclobutyl)acetyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 103555772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).