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

C13H21NO5S — CID 80518635

IUPAC2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC1(C(=O)N2CCS(=O)(=O)CC2CC(=O)O)CCCC1
InChIInChI=1S/C13H21NO5S/c1-13(4-2-3-5-13)12(17)14-6-7-20(18,19)9-10(14)8-11(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyAONORUNQQFJPPB-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.67
Rot. Bonds3

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

2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80518635) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80518635
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC1(C(=O)N2CCS(=O)(=O)CC2CC(=O)O)CCCC1
InChIInChI=1S/C13H21NO5S/c1-13(4-2-3-5-13)12(17)14-6-7-20(18,19)9-10(14)8-11(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyAONORUNQQFJPPB-UHFFFAOYSA-N
XLogP0.67
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518773
2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518843
2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid
CID 80518672
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-(2-methylcyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518642
2-[1,1-dioxo-4-(piperazine-1-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 80519480
2-[4-(2-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 107175741
2-[1,1-dioxo-4-(piperidin-1-ylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid
CID 83017768
2-[4-(4-methylpyrrolidine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519002
2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518809

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80518635) is 2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CC1(C(=O)N2CCS(=O)(=O)CC2CC(=O)O)CCCC1.
What is the InChIKey of 2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is AONORUNQQFJPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-13(4-2-3-5-13)12(17)14-6-7-20(18,19)9-10(14)8-11(15)16/h10H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 303.38 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80518635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).