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

C13H22N2O5S — CID 104596593

IUPAC2-[(1,1-dioxothiolan-3-yl)-(2-methylpiperidine-2-carbonyl)amino]acetic acid
SMILESCC1(C(=O)N(CC(=O)O)C2CCS(=O)(=O)C2)CCCCN1
InChIInChI=1S/C13H22N2O5S/c1-13(5-2-3-6-14-13)12(18)15(8-11(16)17)10-4-7-21(19,20)9-10/h10,14H,2-9H2,1H3,(H,16,17)
InChIKeyDYOSFUWOTLNRKY-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.38
Rot. Bonds4

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

2-[(1,1-dioxothiolan-3-yl)-(2-methylpiperidine-2-carbonyl)amino]acetic acid (PubChem CID 104596593) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(2-methylpiperidine-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(2-methylpiperidine-2-carbonyl)amino]acetic acid
PubChem CID104596593
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(2-methylpiperidine-2-carbonyl)amino]acetic acid
SMILESCC1(C(=O)N(CC(=O)O)C2CCS(=O)(=O)C2)CCCCN1
InChIInChI=1S/C13H22N2O5S/c1-13(5-2-3-6-14-13)12(18)15(8-11(16)17)10-4-7-21(19,20)9-10/h10,14H,2-9H2,1H3,(H,16,17)
InChIKeyDYOSFUWOTLNRKY-UHFFFAOYSA-N
XLogP-0.38
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetic acid
CID 66475695
2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107000342
N-cyclopentyl-N-(2-hydroxyethyl)-2-methylpiperidine-2-carboxamide
CID 113430794
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-[ethyl-(2-methylpiperidine-2-carbonyl)amino]acetic acid
CID 104596700
N-cyclobutyl-N-(3-hydroxypropyl)-2-methylpiperidine-2-carboxamide
CID 102861862
2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-2-enoyl)amino]acetic acid
CID 60846246
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid
CID 60843832
2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60830125
2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid
CID 61192801
2-[cyclopentyl-(3-methylpyrrolidine-3-carbonyl)amino]acetic acid
CID 63141423

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-methylpiperidine-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-methylpiperidine-2-carbonyl)amino]acetic acid (CID 104596593) is 2-[(1,1-dioxothiolan-3-yl)-(2-methylpiperidine-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(2-methylpiperidine-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(2-methylpiperidine-2-carbonyl)amino]acetic acid is CC1(C(=O)N(CC(=O)O)C2CCS(=O)(=O)C2)CCCCN1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(2-methylpiperidine-2-carbonyl)amino]acetic acid?
The InChIKey is DYOSFUWOTLNRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-13(5-2-3-6-14-13)12(18)15(8-11(16)17)10-4-7-21(19,20)9-10/h10,14H,2-9H2,1H3,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(2-methylpiperidine-2-carbonyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(2-methylpiperidine-2-carbonyl)amino]acetic acid has a molecular weight of 318.40 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(2-methylpiperidine-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 104596593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).