[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

C19H27FN2O5S — CID 7739737

IUPAC[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2O5S/c1-13(2)14(3)21-18(23)12-27-19(24)15-8-10-22(11-9-15)28(25,26)17-6-4-16(20)5-7-17/h4-7,13-15H,8-12H2,1-3H3,(H,21,23)/t14-/m1/s1
InChIKeyFUFYQAQFSVBZEM-CQSZACIVSA-N
MW414.50 g/mol
LogP1.93
Rot. Bonds7

About [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 7739737) has the molecular formula C19H27FN2O5S and a molecular weight of 414.50 g/mol. Its IUPAC name is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID7739737
Molecular FormulaC19H27FN2O5S
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2O5S/c1-13(2)14(3)21-18(23)12-27-19(24)15-8-10-22(11-9-15)28(25,26)17-6-4-16(20)5-7-17/h4-7,13-15H,8-12H2,1-3H3,(H,21,23)/t14-/m1/s1
InChIKeyFUFYQAQFSVBZEM-CQSZACIVSA-N
XLogP1.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 7739737) is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is CC(C)[C@@H](C)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is FUFYQAQFSVBZEM-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27FN2O5S/c1-13(2)14(3)21-18(23)12-27-19(24)15-8-10-22(11-9-15)28(25,26)17-6-4-16(20)5-7-17/h4-7,13-15H,8-12H2,1-3H3,(H,21,23)/t14-/m1/s1.
What are the key properties of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 7739737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).