(2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid

C14H19NO7S — CID 122105260

IUPAC(2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)oc1C
InChIInChI=1S/C14H19NO7S/c1-8-10(13(16)17)5-4-6-15(8)23(19,20)12-7-11(9(2)22-12)14(18)21-3/h7-8,10H,4-6H2,1-3H3,(H,16,17)/t8-,10-/m0/s1
InChIKeyVKMQGWQTCUVPID-WPRPVWTQSA-N
MW345.37 g/mol
LogP1.25
Rot. Bonds4

About (2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122105260) has the molecular formula C14H19NO7S and a molecular weight of 345.37 g/mol. Its IUPAC name is (2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122105260
Molecular FormulaC14H19NO7S
Molecular Weight345.37 g/mol
Exact Mass345.09
IUPAC Name(2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)oc1C
InChIInChI=1S/C14H19NO7S/c1-8-10(13(16)17)5-4-6-15(8)23(19,20)12-7-11(9(2)22-12)14(18)21-3/h7-8,10H,4-6H2,1-3H3,(H,16,17)/t8-,10-/m0/s1
InChIKeyVKMQGWQTCUVPID-WPRPVWTQSA-N
XLogP1.25
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate
CID 119989012
methyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate
CID 119959348
(2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105195
(2S,3S)-2-methyl-1-(2,4,6-trimethoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122104930
(2S,3S)-1-(5-acetamido-2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105411
(2R,3R)-2-methyl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105357
(2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105323
(2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105449
methyl 2-methyl-5-(pyrrolidin-3-ylsulfamoyl)furan-3-carboxylate
CID 119967240
(2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105369
(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105060
methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride
CID 120765513

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122105260) is (2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid is COC(=O)c1cc(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)oc1C.
What is the InChIKey of (2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is VKMQGWQTCUVPID-WPRPVWTQSA-N. The full InChI is InChI=1S/C14H19NO7S/c1-8-10(13(16)17)5-4-6-15(8)23(19,20)12-7-11(9(2)22-12)14(18)21-3/h7-8,10H,4-6H2,1-3H3,(H,16,17)/t8-,10-/m0/s1.
What are the key properties of (2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid has a molecular weight of 345.37 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).