4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid

C13H20N2O5S — CID 82902421

IUPAC4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCCOC(=O)C1CCCN1C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-2-20-12(18)9-4-3-5-14(9)13(19)15-6-7-21-8-10(15)11(16)17/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyDGXVESAIBZTDOW-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.64
Rot. Bonds3

About 4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid

4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 82902421) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID82902421
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCCOC(=O)C1CCCN1C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-2-20-12(18)9-4-3-5-14(9)13(19)15-6-7-21-8-10(15)11(16)17/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyDGXVESAIBZTDOW-UHFFFAOYSA-N
XLogP0.64
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid
CID 82900928
4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid
CID 104691036
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
(2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 66377773
1-[6-(2-ethoxycarbonylpyrrolidin-1-yl)-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 22398183
4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid
CID 82904633
ethyl 1-(pyrrolidine-1-carbonyl)piperidine-2-carboxylate
CID 113331358
ethyl 4-[(2R)-piperidine-2-carbonyl]thiomorpholine-3-carboxylate
CID 104913277
ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108
(2S)-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 1263680
ethyl 4-(2-aminocyclohexanecarbonyl)thiomorpholine-3-carboxylate
CID 64824562

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid (CID 82902421) is 4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid is CCOC(=O)C1CCCN1C(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is DGXVESAIBZTDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-2-20-12(18)9-4-3-5-14(9)13(19)15-6-7-21-8-10(15)11(16)17/h9-10H,2-8H2,1H3,(H,16,17).
What are the key properties of 4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid?
4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82902421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).