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

C19H27FN2O5S — CID 55420117

IUPAC[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)CNC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H27FN2O5S/c1-13(2)12-21-18(23)14(3)27-19(24)15-8-10-22(11-9-15)28(25,26)17-7-5-4-6-16(17)20/h4-7,13-15H,8-12H2,1-3H3,(H,21,23)
InChIKeyBBCLPPQPGDEQMK-UHFFFAOYSA-N
MW414.50 g/mol
LogP1.93
Rot. Bonds7

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

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55420117) has the molecular formula C19H27FN2O5S and a molecular weight of 414.50 g/mol. Its IUPAC name is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55420117
Molecular FormulaC19H27FN2O5S
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)CNC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H27FN2O5S/c1-13(2)12-21-18(23)14(3)27-19(24)15-8-10-22(11-9-15)28(25,26)17-7-5-4-6-16(17)20/h4-7,13-15H,8-12H2,1-3H3,(H,21,23)
InChIKeyBBCLPPQPGDEQMK-UHFFFAOYSA-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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Related Compounds

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 55422458
3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 119237158
1-(2-fluorophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 24640967
N-ethyl-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 40630207
[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55400201
N-(2-anilino-3-methylbutyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55535881
(1-anilino-1-oxopropan-2-yl) 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42902203
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 41308558
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46622745
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46622331
1-(2-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119501151
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394696

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 55420117) is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is CC(C)CNC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is BBCLPPQPGDEQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O5S/c1-13(2)12-21-18(23)14(3)27-19(24)15-8-10-22(11-9-15)28(25,26)17-7-5-4-6-16(17)20/h4-7,13-15H,8-12H2,1-3H3,(H,21,23).
What are the key properties of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-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 [1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55420117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).