[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

C18H23FN2O5S — CID 7739772

IUPAC[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC1CC1
InChIInChI=1S/C18H23FN2O5S/c1-12(17(22)20-15-4-5-15)26-18(23)13-8-10-21(11-9-13)27(24,25)16-6-2-14(19)3-7-16/h2-3,6-7,12-13,15H,4-5,8-11H2,1H3,(H,20,22)/t12-/m1/s1
InChIKeyATKAFNHMYVPJFY-GFCCVEGCSA-N
MW398.46 g/mol
LogP1.44
Rot. Bonds6

About [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 7739772) has the molecular formula C18H23FN2O5S and a molecular weight of 398.46 g/mol. Its IUPAC name is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID7739772
Molecular FormulaC18H23FN2O5S
Molecular Weight398.46 g/mol
Exact Mass398.13
IUPAC Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC1CC1
InChIInChI=1S/C18H23FN2O5S/c1-12(17(22)20-15-4-5-15)26-18(23)13-8-10-21(11-9-13)27(24,25)16-6-2-14(19)3-7-16/h2-3,6-7,12-13,15H,4-5,8-11H2,1H3,(H,20,22)/t12-/m1/s1
InChIKeyATKAFNHMYVPJFY-GFCCVEGCSA-N
XLogP1.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8940223
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 98605362
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46622745
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42899444
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8940241
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049424
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420345
[1-[(1,1-dioxothiolan-3-yl)amino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 45354792
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377094
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46811098
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate
CID 7377150
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 30670119

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 7739772) is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC1CC1.
What is the InChIKey of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ATKAFNHMYVPJFY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23FN2O5S/c1-12(17(22)20-15-4-5-15)26-18(23)13-8-10-21(11-9-13)27(24,25)16-6-2-14(19)3-7-16/h2-3,6-7,12-13,15H,4-5,8-11H2,1H3,(H,20,22)/t12-/m1/s1.
What are the key properties of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 7739772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).