ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate

C13H23NO6S — CID 81308490

IUPACethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)CCCC(=O)OC)C1
InChIInChI=1S/C13H23NO6S/c1-3-20-13(16)11-6-4-8-14(10-11)21(17,18)9-5-7-12(15)19-2/h11H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyGDEPXTGTONSIFT-NSHDSACASA-N
MW321.40 g/mol
LogP0.54
Rot. Bonds7

About ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate

ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate (PubChem CID 81308490) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate
PubChem CID81308490
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Nameethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)CCCC(=O)OC)C1
InChIInChI=1S/C13H23NO6S/c1-3-20-13(16)11-6-4-8-14(10-11)21(17,18)9-5-7-12(15)19-2/h11H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyGDEPXTGTONSIFT-NSHDSACASA-N
XLogP0.54
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
CID 43104083
methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate
CID 63852603
methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481
methyl 4-(azocan-1-ylsulfonyl)butanoate
CID 54952325
ethyl (3S)-1-(methylsulfonylmethylsulfonyl)piperidine-3-carboxylate
CID 82843374
ethyl (3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylate
CID 81318780
methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate
CID 115536328
methyl 4-[3-(methanesulfonamido)piperidin-1-yl]sulfonylbutanoate
CID 61460744
methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate
CID 61460356
ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate
CID 115536187
methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate
CID 62371167
methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate
CID 79032932

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate (CID 81308490) is ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(=O)(=O)CCCC(=O)OC)C1.
What is the InChIKey of ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is GDEPXTGTONSIFT-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO6S/c1-3-20-13(16)11-6-4-8-14(10-11)21(17,18)9-5-7-12(15)19-2/h11H,3-10H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate?
ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 0.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 81308490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).