2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid

C13H21N3O4S — CID 66420003

IUPAC2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCN1CC(NC(=O)N2CCSCC2CC(=O)O)CCC1=O
InChIInChI=1S/C13H21N3O4S/c1-15-7-9(2-3-11(15)17)14-13(20)16-4-5-21-8-10(16)6-12(18)19/h9-10H,2-8H2,1H3,(H,14,20)(H,18,19)
InChIKeyUYHLALHOKHSIPX-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.21
Rot. Bonds3

About 2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid

2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66420003) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID66420003
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCN1CC(NC(=O)N2CCSCC2CC(=O)O)CCC1=O
InChIInChI=1S/C13H21N3O4S/c1-15-7-9(2-3-11(15)17)14-13(20)16-4-5-21-8-10(16)6-12(18)19/h9-10H,2-8H2,1H3,(H,14,20)(H,18,19)
InChIKeyUYHLALHOKHSIPX-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid (CID 66420003) is 2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid is CN1CC(NC(=O)N2CCSCC2CC(=O)O)CCC1=O.
What is the InChIKey of 2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is UYHLALHOKHSIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-15-7-9(2-3-11(15)17)14-13(20)16-4-5-21-8-10(16)6-12(18)19/h9-10H,2-8H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]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-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66420003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).