[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

C20H21FN2O4S — CID 9307165

IUPAC[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H21FN2O4S/c1-13(18(24)22-16-5-2-4-15(21)12-16)27-20(26)14-7-9-23(10-8-14)19(25)17-6-3-11-28-17/h2-6,11-14H,7-10H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyUHNRVZSDLKNXSC-CYBMUJFWSA-N
MW404.46 g/mol
LogP3.31
Rot. Bonds5

About [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (PubChem CID 9307165) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
PubChem CID9307165
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H21FN2O4S/c1-13(18(24)22-16-5-2-4-15(21)12-16)27-20(26)14-7-9-23(10-8-14)19(25)17-6-3-11-28-17/h2-6,11-14H,7-10H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyUHNRVZSDLKNXSC-CYBMUJFWSA-N
XLogP3.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697870
[1-(3-acetylanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 46819320
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697628
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697623
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 55424509
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 9307296
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360104
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697957
(1-morpholin-4-yl-1-oxopropan-2-yl) 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 55379719
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8999260
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8999258
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836659

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (CID 9307165) is [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is C[C@@H](OC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is UHNRVZSDLKNXSC-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-13(18(24)22-16-5-2-4-15(21)12-16)27-20(26)14-7-9-23(10-8-14)19(25)17-6-3-11-28-17/h2-6,11-14H,7-10H2,1H3,(H,22,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 9307165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).