2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid

C12H20N2O5S — CID 61207835

IUPAC2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid
SMILESCC1CCCN1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O5S/c1-9-3-2-5-13(9)12(17)14(7-11(15)16)10-4-6-20(18,19)8-10/h9-10H,2-8H2,1H3,(H,15,16)
InChIKeyRRZMNPWPIAGLEU-UHFFFAOYSA-N
MW304.37 g/mol
LogP0.16
Rot. Bonds3

About 2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid (PubChem CID 61207835) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid
PubChem CID61207835
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid
SMILESCC1CCCN1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O5S/c1-9-3-2-5-13(9)12(17)14(7-11(15)16)10-4-6-20(18,19)8-10/h9-10H,2-8H2,1H3,(H,15,16)
InChIKeyRRZMNPWPIAGLEU-UHFFFAOYSA-N
XLogP0.16
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopentyl-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]acetic acid
CID 102885299
2-[(1,1-dioxothiolan-3-yl)-(4-hydroxypiperidine-1-carbonyl)amino]acetic acid
CID 61189620
2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid
CID 60843832
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60830125
2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60845215
2-[(1,1-dioxothiolan-3-yl)-(1-methylpiperidin-4-yl)amino]acetic acid
CID 65059016
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-2-enoyl)amino]acetic acid
CID 60846246
2-[(1,1-dioxothiolan-3-yl)-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetic acid
CID 66475695
2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid
CID 65059637
2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107000342

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid (CID 61207835) is 2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid is CC1CCCN1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid?
The InChIKey is RRZMNPWPIAGLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-9-3-2-5-13(9)12(17)14(7-11(15)16)10-4-6-20(18,19)8-10/h9-10H,2-8H2,1H3,(H,15,16).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid has a molecular weight of 304.37 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid is sourced from PubChem (CID 61207835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).