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

C10H16N2O5S — CID 80518843

IUPAC2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESNC1(C(=O)N2CCS(=O)(=O)CC2CC(=O)O)CC1
InChIInChI=1S/C10H16N2O5S/c11-10(1-2-10)9(15)12-3-4-18(16,17)6-7(12)5-8(13)14/h7H,1-6,11H2,(H,13,14)
InChIKeyBXRKOPDEURTGRR-UHFFFAOYSA-N
MW276.31 g/mol
LogP-1.42
Rot. Bonds3

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

2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80518843) has the molecular formula C10H16N2O5S and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80518843
Molecular FormulaC10H16N2O5S
Molecular Weight276.31 g/mol
Exact Mass276.08
IUPAC Name2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESNC1(C(=O)N2CCS(=O)(=O)CC2CC(=O)O)CC1
InChIInChI=1S/C10H16N2O5S/c11-10(1-2-10)9(15)12-3-4-18(16,17)6-7(12)5-8(13)14/h7H,1-6,11H2,(H,13,14)
InChIKeyBXRKOPDEURTGRR-UHFFFAOYSA-N
XLogP-1.42
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80518843) is 2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is NC1(C(=O)N2CCS(=O)(=O)CC2CC(=O)O)CC1.
What is the InChIKey of 2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is BXRKOPDEURTGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5S/c11-10(1-2-10)9(15)12-3-4-18(16,17)6-7(12)5-8(13)14/h7H,1-6,11H2,(H,13,14).
What are the key properties of 2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 276.31 g/mol, XLogP of -1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80518843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).