ethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate

C19H24N2O6S — CID 101399465

IUPACethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate
SMILESCCOC(=O)[C@H]1C=CN(S(=O)(=O)c2ccccc2)[C@@H](O[C@H]2CCN(C)C2=O)C1
InChIInChI=1S/C19H24N2O6S/c1-3-26-19(23)14-9-12-21(28(24,25)15-7-5-4-6-8-15)17(13-14)27-16-10-11-20(2)18(16)22/h4-9,12,14,16-17H,3,10-11,13H2,1-2H3/t14-,16-,17-/m0/s1
InChIKeyRHYWCAIIHWZOEL-XIRDDKMYSA-N
MW408.48 g/mol
LogP1.35
Rot. Bonds6

About ethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate

ethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate (PubChem CID 101399465) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is ethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate
PubChem CID101399465
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Nameethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate
SMILESCCOC(=O)[C@H]1C=CN(S(=O)(=O)c2ccccc2)[C@@H](O[C@H]2CCN(C)C2=O)C1
InChIInChI=1S/C19H24N2O6S/c1-3-26-19(23)14-9-12-21(28(24,25)15-7-5-4-6-8-15)17(13-14)27-16-10-11-20(2)18(16)22/h4-9,12,14,16-17H,3,10-11,13H2,1-2H3/t14-,16-,17-/m0/s1
InChIKeyRHYWCAIIHWZOEL-XIRDDKMYSA-N
XLogP1.35
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate
CID 12995679
ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate
CID 11267780
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
3-[4-(benzenesulfonyl)piperazin-1-yl]-1-methylpyrrolidin-2-one
CID 91925822
ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8931140
ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 1151828
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 45353877
ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-[bis(4-chlorophenyl)methylidene]-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate
CID 12995675
ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139700
ethyl 1-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 19258795

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate?
The IUPAC name of ethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate (CID 101399465) is ethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate?
The canonical SMILES for ethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate is CCOC(=O)[C@H]1C=CN(S(=O)(=O)c2ccccc2)[C@@H](O[C@H]2CCN(C)C2=O)C1.
What is the InChIKey of ethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate?
The InChIKey is RHYWCAIIHWZOEL-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-3-26-19(23)14-9-12-21(28(24,25)15-7-5-4-6-8-15)17(13-14)27-16-10-11-20(2)18(16)22/h4-9,12,14,16-17H,3,10-11,13H2,1-2H3/t14-,16-,17-/m0/s1.
What are the key properties of ethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate?
ethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate is sourced from PubChem (CID 101399465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).