1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid

C12H20N2O5S — CID 80520774

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C12H20N2O5S/c1-12(11(16)17)3-2-5-14(12)10(15)7-9-8-20(18,19)6-4-13-9/h9,13H,2-8H2,1H3,(H,16,17)
InChIKeyZEKGKSSTXUNVLX-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.77
Rot. Bonds3

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

1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 80520774) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID80520774
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C12H20N2O5S/c1-12(11(16)17)3-2-5-14(12)10(15)7-9-8-20(18,19)6-4-13-9/h9,13H,2-8H2,1H3,(H,16,17)
InChIKeyZEKGKSSTXUNVLX-UHFFFAOYSA-N
XLogP-0.77
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 ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxylic acid
CID 66421314
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone
CID 80520589
4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one
CID 80520802
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
CID 107454712
(2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 80520090
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-piperazin-1-ylethanone
CID 80519969
2-[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 95970256
4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]piperazin-2-one
CID 80519900
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 80519951
1-[2-(1-aminocyclobutyl)acetyl]-2-methylpyrrolidine-2-carboxylic acid
CID 79854494
2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-ethylamino]-2-methylpropanoic acid
CID 80520889
2-[1-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]cyclobutyl]acetic acid
CID 80522088

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid (CID 80520774) is 1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1C(=O)CC1CS(=O)(=O)CCN1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ZEKGKSSTXUNVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-12(11(16)17)3-2-5-14(12)10(15)7-9-8-20(18,19)6-4-13-9/h9,13H,2-8H2,1H3,(H,16,17).
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid?
1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 80520774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).