(4R)-3-[1-(aminomethyl)-4-methylcyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid

C13H22N2O3S — CID 115441864

IUPAC(4R)-3-[1-(aminomethyl)-4-methylcyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC1CCC(CN)(C(=O)N2CSC[C@H]2C(=O)O)CC1
InChIInChI=1S/C13H22N2O3S/c1-9-2-4-13(7-14,5-3-9)12(18)15-8-19-6-10(15)11(16)17/h9-10H,2-8,14H2,1H3,(H,16,17)/t9?,10-,13?/m0/s1
InChIKeyUSKLOFHNVGNASZ-QUNCOHTASA-N
MW286.40 g/mol
LogP1.13
Rot. Bonds3

About (4R)-3-[1-(aminomethyl)-4-methylcyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[1-(aminomethyl)-4-methylcyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 115441864) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is (4R)-3-[1-(aminomethyl)-4-methylcyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[1-(aminomethyl)-4-methylcyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID115441864
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name(4R)-3-[1-(aminomethyl)-4-methylcyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC1CCC(CN)(C(=O)N2CSC[C@H]2C(=O)O)CC1
InChIInChI=1S/C13H22N2O3S/c1-9-2-4-13(7-14,5-3-9)12(18)15-8-19-6-10(15)11(16)17/h9-10H,2-8,14H2,1H3,(H,16,17)/t9?,10-,13?/m0/s1
InChIKeyUSKLOFHNVGNASZ-QUNCOHTASA-N
XLogP1.13
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[1-(aminomethyl)-4-methylcyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[1-(aminomethyl)-4-methylcyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid (CID 115441864) is (4R)-3-[1-(aminomethyl)-4-methylcyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[1-(aminomethyl)-4-methylcyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[1-(aminomethyl)-4-methylcyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid is CC1CCC(CN)(C(=O)N2CSC[C@H]2C(=O)O)CC1.
What is the InChIKey of (4R)-3-[1-(aminomethyl)-4-methylcyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is USKLOFHNVGNASZ-QUNCOHTASA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-9-2-4-13(7-14,5-3-9)12(18)15-8-19-6-10(15)11(16)17/h9-10H,2-8,14H2,1H3,(H,16,17)/t9?,10-,13?/m0/s1.
What are the key properties of (4R)-3-[1-(aminomethyl)-4-methylcyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[1-(aminomethyl)-4-methylcyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 286.40 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[1-(aminomethyl)-4-methylcyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 115441864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).