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

C15H27N2O5S+ — CID 8772881

IUPACethyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)N[C@]2(C)CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H26N2O5S/c1-3-22-14(19)12-4-7-17(8-5-12)10-13(18)16-15(2)6-9-23(20,21)11-15/h12H,3-11H2,1-2H3,(H,16,18)/p+1/t15-/m1/s1
InChIKeyNIMXKZWMWPXQPL-OAHLLOKOSA-O
MW347.46 g/mol
LogP-1.46
Rot. Bonds5

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

ethyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8772881) has the molecular formula C15H27N2O5S+ and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8772881
Molecular FormulaC15H27N2O5S+
Molecular Weight347.46 g/mol
Exact Mass347.16
IUPAC Nameethyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)N[C@]2(C)CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H26N2O5S/c1-3-22-14(19)12-4-7-17(8-5-12)10-13(18)16-15(2)6-9-23(20,21)11-15/h12H,3-11H2,1-2H3,(H,16,18)/p+1/t15-/m1/s1
InChIKeyNIMXKZWMWPXQPL-OAHLLOKOSA-O
XLogP-1.46
TPSA93.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

methyl 1-[2-[[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754486
methyl 1-[2-[[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754487
methyl 1-[2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754488
methyl 1-[2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754489
methyl 1-[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754490
methyl 1-[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754491
methyl 1-[2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754492
methyl 1-[2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754493
methyl 1-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754536
methyl 1-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754537
methyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754538
methyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754539

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8772881) is ethyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)N[C@]2(C)CCS(=O)(=O)C2)CC1.
What is the InChIKey of ethyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is NIMXKZWMWPXQPL-OAHLLOKOSA-O. The full InChI is InChI=1S/C15H26N2O5S/c1-3-22-14(19)12-4-7-17(8-5-12)10-13(18)16-15(2)6-9-23(20,21)11-15/h12H,3-11H2,1-2H3,(H,16,18)/p+1/t15-/m1/s1.
What are the key properties of ethyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 347.46 g/mol, XLogP of -1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8772881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).