4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid

C12H22N2O3S — CID 82904813

IUPAC4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCN(CC(C)(C)C)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-12(2,3)8-13(4)11(17)14-5-6-18-7-9(14)10(15)16/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyFVHGNAPBUYWJJT-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.59
Rot. Bonds2

About 4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid

4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82904813) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82904813
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCN(CC(C)(C)C)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-12(2,3)8-13(4)11(17)14-5-6-18-7-9(14)10(15)16/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyFVHGNAPBUYWJJT-UHFFFAOYSA-N
XLogP1.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-methoxypropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906432
4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906661
4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 114237830
3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 79378331
(4R)-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61204589
4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904711
4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904060
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-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
CID 82904428
4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904966
4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82901563

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 82904813) is 4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid is CN(CC(C)(C)C)C(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is FVHGNAPBUYWJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-12(2,3)8-13(4)11(17)14-5-6-18-7-9(14)10(15)16/h9H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 274.39 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).