4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid

C16H27NO3S — CID 78979955

IUPAC4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid
SMILESCC(C)(C)C1CCC(C(=O)N2CCSCC2C(=O)O)CC1
InChIInChI=1S/C16H27NO3S/c1-16(2,3)12-6-4-11(5-7-12)14(18)17-8-9-21-10-13(17)15(19)20/h11-13H,4-10H2,1-3H3,(H,19,20)
InChIKeyYGLZZGHZZFTFCW-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.87
Rot. Bonds2

About 4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid

4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 78979955) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid
PubChem CID78979955
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid
SMILESCC(C)(C)C1CCC(C(=O)N2CCSCC2C(=O)O)CC1
InChIInChI=1S/C16H27NO3S/c1-16(2,3)12-6-4-11(5-7-12)14(18)17-8-9-21-10-13(17)15(19)20/h11-13H,4-10H2,1-3H3,(H,19,20)
InChIKeyYGLZZGHZZFTFCW-UHFFFAOYSA-N
XLogP2.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid
CID 82902215
4-(2-methylcyclopentanecarbonyl)thiomorpholine-3-carboxylic acid
CID 107175886
3-(4-tert-butylcyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63790556
(4R)-3-(4-tert-butylpiperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 62084194
4-(5-methyloxolane-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 82900549
4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82901563
4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 107126369
(4R)-3-(1-acetylpiperidine-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144327
4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid
CID 82905310
4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904813
4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 82903113
4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid
CID 78980264

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid (CID 78979955) is 4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid is CC(C)(C)C1CCC(C(=O)N2CCSCC2C(=O)O)CC1.
What is the InChIKey of 4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is YGLZZGHZZFTFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-16(2,3)12-6-4-11(5-7-12)14(18)17-8-9-21-10-13(17)15(19)20/h11-13H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid?
4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 313.46 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).