4-(4-amino-3-methyloxolane-3-carbonyl)thiomorpholine-3-carboxylic acid

C11H18N2O4S — CID 82904018

IUPAC4-(4-amino-3-methyloxolane-3-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCC1(C(=O)N2CCSCC2C(=O)O)COCC1N
InChIInChI=1S/C11H18N2O4S/c1-11(6-17-4-8(11)12)10(16)13-2-3-18-5-7(13)9(14)15/h7-8H,2-6,12H2,1H3,(H,14,15)
InChIKeyPIGSYFJSRRDHGB-UHFFFAOYSA-N
MW274.34 g/mol
LogP-0.62
Rot. Bonds2

About 4-(4-amino-3-methyloxolane-3-carbonyl)thiomorpholine-3-carboxylic acid

4-(4-amino-3-methyloxolane-3-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 82904018) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-(4-amino-3-methyloxolane-3-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-amino-3-methyloxolane-3-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID82904018
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name4-(4-amino-3-methyloxolane-3-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCC1(C(=O)N2CCSCC2C(=O)O)COCC1N
InChIInChI=1S/C11H18N2O4S/c1-11(6-17-4-8(11)12)10(16)13-2-3-18-5-7(13)9(14)15/h7-8H,2-6,12H2,1H3,(H,14,15)
InChIKeyPIGSYFJSRRDHGB-UHFFFAOYSA-N
XLogP-0.62
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-1-(4-amino-3-methyloxolane-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79028885
3-(4-amino-3-methyloxolane-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 66264325
4-(1-aminocyclobutanecarbonyl)thiomorpholine-3-carboxylic acid
CID 82904599
4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 82901567
4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905731
4-[(2,2-dimethylcyclopropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905297
4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
CID 82904428
(4-amino-3-methyloxolan-3-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958611
4-(4-ethylpiperidine-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 82904016
(4-amino-3-methyloxolan-3-yl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 66263043
(4-amino-3-methyloxolan-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66250974
4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid
CID 115913897

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methyloxolane-3-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(4-amino-3-methyloxolane-3-carbonyl)thiomorpholine-3-carboxylic acid (CID 82904018) is 4-(4-amino-3-methyloxolane-3-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-amino-3-methyloxolane-3-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-amino-3-methyloxolane-3-carbonyl)thiomorpholine-3-carboxylic acid is CC1(C(=O)N2CCSCC2C(=O)O)COCC1N.
What is the InChIKey of 4-(4-amino-3-methyloxolane-3-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is PIGSYFJSRRDHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-11(6-17-4-8(11)12)10(16)13-2-3-18-5-7(13)9(14)15/h7-8H,2-6,12H2,1H3,(H,14,15).
What are the key properties of 4-(4-amino-3-methyloxolane-3-carbonyl)thiomorpholine-3-carboxylic acid?
4-(4-amino-3-methyloxolane-3-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 274.34 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methyloxolane-3-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).