methyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C14H25N2O5S+ — CID 8754538

IUPACmethyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)N[C@]2(C)CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H24N2O5S/c1-14(5-8-22(19,20)10-14)15-12(17)9-16-6-3-11(4-7-16)13(18)21-2/h11H,3-10H2,1-2H3,(H,15,17)/p+1/t14-/m1/s1
InChIKeySGTSRVVBNUIXLP-CQSZACIVSA-O
MW333.43 g/mol
LogP-1.85
Rot. Bonds4

About methyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8754538) has the molecular formula C14H25N2O5S+ and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8754538
Molecular FormulaC14H25N2O5S+
Molecular Weight333.43 g/mol
Exact Mass333.15
IUPAC Namemethyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)N[C@]2(C)CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H24N2O5S/c1-14(5-8-22(19,20)10-14)15-12(17)9-16-6-3-11(4-7-16)13(18)21-2/h11H,3-10H2,1-2H3,(H,15,17)/p+1/t14-/m1/s1
InChIKeySGTSRVVBNUIXLP-CQSZACIVSA-O
XLogP-1.85
TPSA93.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8754538) is methyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)N[C@]2(C)CCS(=O)(=O)C2)CC1.
What is the InChIKey of methyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is SGTSRVVBNUIXLP-CQSZACIVSA-O. The full InChI is InChI=1S/C14H24N2O5S/c1-14(5-8-22(19,20)10-14)15-12(17)9-16-6-3-11(4-7-16)13(18)21-2/h11H,3-10H2,1-2H3,(H,15,17)/p+1/t14-/m1/s1.
What are the key properties of methyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 333.43 g/mol, XLogP of -1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8754538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).