4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid

C14H20N2O4S — CID 82902215

IUPAC4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)C1CCCN1C(=O)C1CC1
InChIInChI=1S/C14H20N2O4S/c17-12(9-3-4-9)15-5-1-2-10(15)13(18)16-6-7-21-8-11(16)14(19)20/h9-11H,1-8H2,(H,19,20)
InChIKeyNIYNOOPBCZGTHD-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.42
Rot. Bonds3

About 4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid

4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid (PubChem CID 82902215) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid
PubChem CID82902215
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)C1CCCN1C(=O)C1CC1
InChIInChI=1S/C14H20N2O4S/c17-12(9-3-4-9)15-5-1-2-10(15)13(18)16-6-7-21-8-11(16)14(19)20/h9-11H,1-8H2,(H,19,20)
InChIKeyNIYNOOPBCZGTHD-UHFFFAOYSA-N
XLogP0.42
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid
CID 78979955
(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
1-(4-aminocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 61158042
4-(2-methylcyclopentanecarbonyl)thiomorpholine-3-carboxylic acid
CID 107175886
1-(cycloheptanecarbonyl)azepane-2-carboxylic acid
CID 64560695
1-(cyclohexanecarbonyl)azocane-2-carboxylic acid
CID 114239738
(2S)-1-(cyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 42083438
1-(cyclohexanecarbonyl)azepane-2-carboxylic acid
CID 64559163
4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid
CID 82902421
4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 107126369
(4R)-3-[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61143191
4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid
CID 82904633

Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid (CID 82902215) is 4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)C1CCCN1C(=O)C1CC1.
What is the InChIKey of 4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid?
The InChIKey is NIYNOOPBCZGTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c17-12(9-3-4-9)15-5-1-2-10(15)13(18)16-6-7-21-8-11(16)14(19)20/h9-11H,1-8H2,(H,19,20).
What are the key properties of 4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid?
4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82902215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).