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

C13H23NO4S — CID 80699836

IUPAC2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC1(C)CCC(N(CC(=O)O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H23NO4S/c1-13(2)5-3-10(7-13)14(8-12(15)16)11-4-6-19(17,18)9-11/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeySWFHONIHRCRKKR-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.14
Rot. Bonds4

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

2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 80699836) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID80699836
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC1(C)CCC(N(CC(=O)O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H23NO4S/c1-13(2)5-3-10(7-13)14(8-12(15)16)11-4-6-19(17,18)9-11/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeySWFHONIHRCRKKR-UHFFFAOYSA-N
XLogP1.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid with MolForge

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid
CID 65059684
2-[(1,1-dioxothiolan-3-yl)-(1-methylpiperidin-4-yl)amino]acetic acid
CID 65059016
2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid
CID 65059686
2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid
CID 65059637
2-[(1,1-dioxothiolan-3-yl)-(5-methylthiolan-3-yl)amino]acetic acid
CID 79949116
2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059681
2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107000342
2-[(3,3-dimethylcyclopentyl)-ethylamino]acetic acid
CID 80698921
2-[(1,1-dioxothiolan-3-yl)-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetic acid
CID 66475695
2-[(3,3-dimethylcyclopentyl)-propylamino]acetic acid
CID 80699036
2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid
CID 81313655
2-[(1,1-dioxothiolan-3-yl)-(2-methylpiperidine-2-carbonyl)amino]acetic acid
CID 104596593

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 80699836) is 2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is CC1(C)CCC(N(CC(=O)O)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is SWFHONIHRCRKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-13(2)5-3-10(7-13)14(8-12(15)16)11-4-6-19(17,18)9-11/h10-11H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 289.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 80699836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).