ethyl 4-(2-propylpyrrolidine-2-carbonyl)thiomorpholine-3-carboxylate

C15H26N2O3S — CID 106974572

IUPACethyl 4-(2-propylpyrrolidine-2-carbonyl)thiomorpholine-3-carboxylate
SMILESCCCC1(C(=O)N2CCSCC2C(=O)OCC)CCCN1
InChIInChI=1S/C15H26N2O3S/c1-3-6-15(7-5-8-16-15)14(19)17-9-10-21-11-12(17)13(18)20-4-2/h12,16H,3-11H2,1-2H3
InChIKeyZRJMCNIBQNPIGJ-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.42
Rot. Bonds5

About ethyl 4-(2-propylpyrrolidine-2-carbonyl)thiomorpholine-3-carboxylate

ethyl 4-(2-propylpyrrolidine-2-carbonyl)thiomorpholine-3-carboxylate (PubChem CID 106974572) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is ethyl 4-(2-propylpyrrolidine-2-carbonyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-propylpyrrolidine-2-carbonyl)thiomorpholine-3-carboxylate
PubChem CID106974572
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Nameethyl 4-(2-propylpyrrolidine-2-carbonyl)thiomorpholine-3-carboxylate
SMILESCCCC1(C(=O)N2CCSCC2C(=O)OCC)CCCN1
InChIInChI=1S/C15H26N2O3S/c1-3-6-15(7-5-8-16-15)14(19)17-9-10-21-11-12(17)13(18)20-4-2/h12,16H,3-11H2,1-2H3
InChIKeyZRJMCNIBQNPIGJ-UHFFFAOYSA-N
XLogP1.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
ethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate
CID 115294209
(2S)-1-(2-propylpyrrolidine-2-carbonyl)piperidine-2-carboxylic acid
CID 106975422
1-(2-propylpyrrolidine-2-carbonyl)azepane-2-carboxylic acid
CID 106975316
ethyl 4-(3-aminooxolane-3-carbonyl)thiomorpholine-3-carboxylate
CID 64893574
N-methyl-1-(2-propylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 106974725
ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108
ethyl 4-[(2R)-piperidine-2-carbonyl]thiomorpholine-3-carboxylate
CID 104913277
ethyl 4-(2-ethoxyacetyl)thiomorpholine-3-carboxylate
CID 60737192
piperidin-1-yl-(2-propylpyrrolidin-2-yl)methanone
CID 106974101
4-methoxy-1-(2-propylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 106974816
N-ethyl-4-(2-propylpyrrolidine-2-carbonyl)morpholine-3-carboxamide
CID 106975697

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-propylpyrrolidine-2-carbonyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(2-propylpyrrolidine-2-carbonyl)thiomorpholine-3-carboxylate (CID 106974572) is ethyl 4-(2-propylpyrrolidine-2-carbonyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-propylpyrrolidine-2-carbonyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-propylpyrrolidine-2-carbonyl)thiomorpholine-3-carboxylate is CCCC1(C(=O)N2CCSCC2C(=O)OCC)CCCN1.
What is the InChIKey of ethyl 4-(2-propylpyrrolidine-2-carbonyl)thiomorpholine-3-carboxylate?
The InChIKey is ZRJMCNIBQNPIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-3-6-15(7-5-8-16-15)14(19)17-9-10-21-11-12(17)13(18)20-4-2/h12,16H,3-11H2,1-2H3.
What are the key properties of ethyl 4-(2-propylpyrrolidine-2-carbonyl)thiomorpholine-3-carboxylate?
ethyl 4-(2-propylpyrrolidine-2-carbonyl)thiomorpholine-3-carboxylate has a molecular weight of 314.45 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-propylpyrrolidine-2-carbonyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 106974572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).