2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid

C13H21N3O4S — CID 66443980

IUPAC2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESCNC(=O)C1CCCN1C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C13H21N3O4S/c1-14-12(19)10-3-2-4-16(10)13(20)15-5-6-21-8-9(15)7-11(17)18/h9-10H,2-8H2,1H3,(H,14,19)(H,17,18)
InChIKeyXKPKRSKSJQEBJW-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.21
Rot. Bonds3

About 2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66443980) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID66443980
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESCNC(=O)C1CCCN1C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C13H21N3O4S/c1-14-12(19)10-3-2-4-16(10)13(20)15-5-6-21-8-9(15)7-11(17)18/h9-10H,2-8H2,1H3,(H,14,19)(H,17,18)
InChIKeyXKPKRSKSJQEBJW-UHFFFAOYSA-N
XLogP0.21
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444343
2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
CID 66444984
(2R)-1-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 78922595
2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445684
2-[4-(4,4-dimethylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445183
3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 62229916
2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid
CID 115909820
2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103500479
2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444382
2-[4-(3-ethoxypiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445546
2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66444455
3-methyl-1-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-2-carboxylic acid
CID 107071491

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid (CID 66443980) is 2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid is CNC(=O)C1CCCN1C(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is XKPKRSKSJQEBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-14-12(19)10-3-2-4-16(10)13(20)15-5-6-21-8-9(15)7-11(17)18/h9-10H,2-8H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 315.40 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).