[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate

C19H27FN2O5S — CID 55403982

IUPAC[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)OC(C)C(=O)N(C)Cc2cccc(F)c2)CC1
InChIInChI=1S/C19H27FN2O5S/c1-4-28(25,26)22-10-8-16(9-11-22)19(24)27-14(2)18(23)21(3)13-15-6-5-7-17(20)12-15/h5-7,12,14,16H,4,8-11,13H2,1-3H3
InChIKeyFVNVAWZLUIDYIF-UHFFFAOYSA-N
MW414.50 g/mol
LogP1.78
Rot. Bonds7

About [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate (PubChem CID 55403982) has the molecular formula C19H27FN2O5S and a molecular weight of 414.50 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
PubChem CID55403982
Molecular FormulaC19H27FN2O5S
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)OC(C)C(=O)N(C)Cc2cccc(F)c2)CC1
InChIInChI=1S/C19H27FN2O5S/c1-4-28(25,26)22-10-8-16(9-11-22)19(24)27-14(2)18(23)21(3)13-15-6-5-7-17(20)12-15/h5-7,12,14,16H,4,8-11,13H2,1-3H3
InChIKeyFVNVAWZLUIDYIF-UHFFFAOYSA-N
XLogP1.78
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate (CID 55403982) is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate is CCS(=O)(=O)N1CCC(C(=O)OC(C)C(=O)N(C)Cc2cccc(F)c2)CC1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate?
The InChIKey is FVNVAWZLUIDYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O5S/c1-4-28(25,26)22-10-8-16(9-11-22)19(24)27-14(2)18(23)21(3)13-15-6-5-7-17(20)12-15/h5-7,12,14,16H,4,8-11,13H2,1-3H3.
What are the key properties of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate?
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55403982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).