ethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate

C18H28N3O5S+ — CID 9281893

IUPACethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)CC1
InChIInChI=1S/C18H27N3O5S/c1-2-26-18(23)15-7-11-19(12-8-15)14-20-13-16(5-6-17(20)22)27(24,25)21-9-3-4-10-21/h5-6,13,15H,2-4,7-12,14H2,1H3/p+1
InChIKeyJJKQTIOFKIKYDV-UHFFFAOYSA-O
MW398.51 g/mol
LogP-0.55
Rot. Bonds6

About ethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 9281893) has the molecular formula C18H28N3O5S+ and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID9281893
Molecular FormulaC18H28N3O5S+
Molecular Weight398.51 g/mol
Exact Mass398.17
IUPAC Nameethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)CC1
InChIInChI=1S/C18H27N3O5S/c1-2-26-18(23)15-7-11-19(12-8-15)14-20-13-16(5-6-17(20)22)27(24,25)21-9-3-4-10-21/h5-6,13,15H,2-4,7-12,14H2,1H3/p+1
InChIKeyJJKQTIOFKIKYDV-UHFFFAOYSA-O
XLogP-0.55
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 9193543
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl (3R)-1-[[5-(dimethylsulfamoyl)-2-oxo-1-pyridinyl]methyl]piperidin-1-ium-3-carboxylate
CID 9193715
N,N-diethyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 53170602
ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate
CID 4151785
methyl 2-(2-oxo-5-piperidin-1-ylsulfonyl-1-pyridinyl)acetate
CID 53170566
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
1-(piperidin-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 166239396
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23882256

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate (CID 9281893) is ethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)CC1.
What is the InChIKey of ethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is JJKQTIOFKIKYDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O5S/c1-2-26-18(23)15-7-11-19(12-8-15)14-20-13-16(5-6-17(20)22)27(24,25)21-9-3-4-10-21/h5-6,13,15H,2-4,7-12,14H2,1H3/p+1.
What are the key properties of ethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 398.51 g/mol, XLogP of -0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 9281893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).