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

C20H29N2O5S+ — CID 8754460

IUPACmethyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C20H28N2O5S/c1-27-20(24)17-7-10-21(11-8-17)14-19(23)22(13-16-5-3-2-4-6-16)18-9-12-28(25,26)15-18/h2-6,17-18H,7-15H2,1H3/p+1/t18-/m0/s1
InChIKeyTZZNBYXMEIBPBS-SFHVURJKSA-O
MW409.53 g/mol
LogP-0.33
Rot. Bonds6

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

methyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8754460) has the molecular formula C20H29N2O5S+ and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8754460
Molecular FormulaC20H29N2O5S+
Molecular Weight409.53 g/mol
Exact Mass409.18
IUPAC Namemethyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C20H28N2O5S/c1-27-20(24)17-7-10-21(11-8-17)14-19(23)22(13-16-5-3-2-4-6-16)18-9-12-28(25,26)15-18/h2-6,17-18H,7-15H2,1H3/p+1/t18-/m0/s1
InChIKeyTZZNBYXMEIBPBS-SFHVURJKSA-O
XLogP-0.33
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide
CID 11944308
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
N-benzyl-2-[(4-chlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8540241
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
4-O-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851681
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 8677912
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-phenoxyacetamide
CID 7461305
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493973
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7703051
[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4840651

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8754460) is methyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of methyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is TZZNBYXMEIBPBS-SFHVURJKSA-O. The full InChI is InChI=1S/C20H28N2O5S/c1-27-20(24)17-7-10-21(11-8-17)14-19(23)22(13-16-5-3-2-4-6-16)18-9-12-28(25,26)15-18/h2-6,17-18H,7-15H2,1H3/p+1/t18-/m0/s1.
What are the key properties of methyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 409.53 g/mol, XLogP of -0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8754460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).