4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid

C11H20N2O4S — CID 104763755

IUPAC4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid
SMILESCC(C)OCCNC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-8(2)17-5-3-12-11(16)13-4-6-18-7-9(13)10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyQCIDCKTXHBOUEM-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.62
Rot. Bonds5

About 4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid

4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid (PubChem CID 104763755) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid
PubChem CID104763755
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid
SMILESCC(C)OCCNC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-8(2)17-5-3-12-11(16)13-4-6-18-7-9(13)10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyQCIDCKTXHBOUEM-UHFFFAOYSA-N
XLogP0.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906661
1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid
CID 113450642
4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82906431
4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 116644822
4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905950
4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82904463
4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82906238
4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 114418393
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82904716
3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 104763793
1-(2-propan-2-yloxyethylcarbamoyl)piperidine-4-carboxylic acid
CID 113450641
4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82901955

Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid (CID 104763755) is 4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid is CC(C)OCCNC(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is QCIDCKTXHBOUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-8(2)17-5-3-12-11(16)13-4-6-18-7-9(13)10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid?
4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 104763755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).