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

C13H22ClN2O5S+ — CID 8754488

IUPACmethyl 1-[2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)CC1
InChIInChI=1S/C13H21ClN2O5S/c1-21-13(18)9-2-4-16(5-3-9)6-12(17)15-11-8-22(19,20)7-10(11)14/h9-11H,2-8H2,1H3,(H,15,17)/p+1/t10-,11+/m1/s1
InChIKeyPNCVVZXPDVGTCT-MNOVXSKESA-O
MW353.85 g/mol
LogP-2.03
Rot. Bonds4

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

methyl 1-[2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8754488) has the molecular formula C13H22ClN2O5S+ and a molecular weight of 353.85 g/mol. Its IUPAC name is methyl 1-[2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8754488
Molecular FormulaC13H22ClN2O5S+
Molecular Weight353.85 g/mol
Exact Mass353.09
IUPAC Namemethyl 1-[2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)CC1
InChIInChI=1S/C13H21ClN2O5S/c1-21-13(18)9-2-4-16(5-3-9)6-12(17)15-11-8-22(19,20)7-10(11)14/h9-11H,2-8H2,1H3,(H,15,17)/p+1/t10-,11+/m1/s1
InChIKeyPNCVVZXPDVGTCT-MNOVXSKESA-O
XLogP-2.03
TPSA93.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 5-2.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8754488) is methyl 1-[2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)CC1.
What is the InChIKey of methyl 1-[2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is PNCVVZXPDVGTCT-MNOVXSKESA-O. The full InChI is InChI=1S/C13H21ClN2O5S/c1-21-13(18)9-2-4-16(5-3-9)6-12(17)15-11-8-22(19,20)7-10(11)14/h9-11H,2-8H2,1H3,(H,15,17)/p+1/t10-,11+/m1/s1.
What are the key properties of methyl 1-[2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 353.85 g/mol, XLogP of -2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8754488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).