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

C12H20N2O5S — CID 80519002

IUPAC2-[4-(4-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC1CNCC1C(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C12H20N2O5S/c1-8-5-13-6-10(8)12(17)14-2-3-20(18,19)7-9(14)4-11(15)16/h8-10,13H,2-7H2,1H3,(H,15,16)
InChIKeyVEINQIDTFLLVCS-UHFFFAOYSA-N
MW304.37 g/mol
LogP-1.06
Rot. Bonds3

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

2-[4-(4-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80519002) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[4-(4-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80519002
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name2-[4-(4-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC1CNCC1C(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C12H20N2O5S/c1-8-5-13-6-10(8)12(17)14-2-3-20(18,19)7-9(14)4-11(15)16/h8-10,13H,2-7H2,1H3,(H,15,16)
InChIKeyVEINQIDTFLLVCS-UHFFFAOYSA-N
XLogP-1.06
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 ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-methylcyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518642
2-[4-(2-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 107175741
2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid
CID 80518672
2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518635
2-[1,1-dioxo-4-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 80519480
2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518773
2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518720
2-[4-[ethyl(methyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518590
2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518932
2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516214
2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80517167
2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 113464761

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80519002) is 2-[4-(4-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CC1CNCC1C(=O)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-(4-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is VEINQIDTFLLVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-8-5-13-6-10(8)12(17)14-2-3-20(18,19)7-9(14)4-11(15)16/h8-10,13H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-[4-(4-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(4-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 304.37 g/mol, XLogP of -1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80519002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).