2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C12H20N2O5S — CID 80518773

IUPAC2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC1(C(=O)N2CCS(=O)(=O)CC2CC(=O)O)CCNC1
InChIInChI=1S/C12H20N2O5S/c1-12(2-3-13-8-12)11(17)14-4-5-20(18,19)7-9(14)6-10(15)16/h9,13H,2-8H2,1H3,(H,15,16)
InChIKeyYBOUZMUIMUPKHD-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.91
Rot. Bonds3

About 2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80518773) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80518773
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC1(C(=O)N2CCS(=O)(=O)CC2CC(=O)O)CCNC1
InChIInChI=1S/C12H20N2O5S/c1-12(2-3-13-8-12)11(17)14-4-5-20(18,19)7-9(14)6-10(15)16/h9,13H,2-8H2,1H3,(H,15,16)
InChIKeyYBOUZMUIMUPKHD-UHFFFAOYSA-N
XLogP-0.91
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80518773) is 2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CC1(C(=O)N2CCS(=O)(=O)CC2CC(=O)O)CCNC1.
What is the InChIKey of 2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is YBOUZMUIMUPKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-12(2-3-13-8-12)11(17)14-4-5-20(18,19)7-9(14)6-10(15)16/h9,13H,2-8H2,1H3,(H,15,16).
What are the key properties of 2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 304.37 g/mol, XLogP of -0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80518773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).