4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid

C12H22N2O4S — CID 82906661

IUPAC4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCC(C)OCCN(C)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-9(2)18-6-4-13(3)12(17)14-5-7-19-8-10(14)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyPSQGERUSVBQFJS-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.97
Rot. Bonds5

About 4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid

4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82906661) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82906661
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCC(C)OCCN(C)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-9(2)18-6-4-13(3)12(17)14-5-7-19-8-10(14)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyPSQGERUSVBQFJS-UHFFFAOYSA-N
XLogP0.97
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-methoxypropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906432
4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 104763755
4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904813
4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 114237830
4-[2-methoxyethyl(3-methoxypropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902111
4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904060
4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904966
4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904711
4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
CID 82904428
4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905115
4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905731
4-[2-(2-methoxyethoxy)acetyl]thiomorpholine-3-carboxylic acid
CID 82900985

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 82906661) is 4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid is CC(C)OCCN(C)C(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is PSQGERUSVBQFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-9(2)18-6-4-13(3)12(17)14-5-7-19-8-10(14)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 290.38 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).