2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

C17H21NO7S — CID 7483565

IUPAC2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(C)=O)CC1
InChIInChI=1S/C17H21NO7S/c1-12(19)11-25-16(20)13-7-9-18(10-8-13)26(22,23)15-6-4-3-5-14(15)17(21)24-2/h3-6,13H,7-11H2,1-2H3
InChIKeyKLQJVXSVEWNIQZ-UHFFFAOYSA-N
MW383.42 g/mol
LogP1.01
Rot. Bonds6

About 2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 7483565) has the molecular formula C17H21NO7S and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID7483565
Molecular FormulaC17H21NO7S
Molecular Weight383.42 g/mol
Exact Mass383.10
IUPAC Name2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(C)=O)CC1
InChIInChI=1S/C17H21NO7S/c1-12(19)11-25-16(20)13-7-9-18(10-8-13)26(22,23)15-6-4-3-5-14(15)17(21)24-2/h3-6,13H,7-11H2,1-2H3
InChIKeyKLQJVXSVEWNIQZ-UHFFFAOYSA-N
XLogP1.01
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 30279484
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
(5-phenyl-1,2-oxazol-3-yl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 39968617
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 24818350
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
CID 56538333
1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 122068242
methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 43007840
methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55727273
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (CID 7483565) is 2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(C)=O)CC1.
What is the InChIKey of 2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is KLQJVXSVEWNIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO7S/c1-12(19)11-25-16(20)13-7-9-18(10-8-13)26(22,23)15-6-4-3-5-14(15)17(21)24-2/h3-6,13H,7-11H2,1-2H3.
What are the key properties of 2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 383.42 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 7483565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).