[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

C23H27NO4S — CID 8697957

IUPAC[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESCc1cc(C)c(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1C
InChIInChI=1S/C23H27NO4S/c1-14-12-16(3)19(13-15(14)2)21(25)17(4)28-23(27)18-7-9-24(10-8-18)22(26)20-6-5-11-29-20/h5-6,11-13,17-18H,7-10H2,1-4H3/t17-/m1/s1
InChIKeyHEDYKGRTTIOSQV-QGZVFWFLSA-N
MW413.54 g/mol
LogP4.34
Rot. Bonds5

About [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (PubChem CID 8697957) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
PubChem CID8697957
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESCc1cc(C)c(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1C
InChIInChI=1S/C23H27NO4S/c1-14-12-16(3)19(13-15(14)2)21(25)17(4)28-23(27)18-7-9-24(10-8-18)22(26)20-6-5-11-29-20/h5-6,11-13,17-18H,7-10H2,1-4H3/t17-/m1/s1
InChIKeyHEDYKGRTTIOSQV-QGZVFWFLSA-N
XLogP4.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate with MolForge

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Related Compounds

(1-morpholin-4-yl-1-oxopropan-2-yl) 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 55379719
thiophen-2-yl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 29023726
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697870
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 9307296
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 9307165
[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
(2,4-dimethylphenyl)-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 31826968
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 55563339
1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 750217

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (CID 8697957) is [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is Cc1cc(C)c(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1C.
What is the InChIKey of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is HEDYKGRTTIOSQV-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-14-12-16(3)19(13-15(14)2)21(25)17(4)28-23(27)18-7-9-24(10-8-18)22(26)20-6-5-11-29-20/h5-6,11-13,17-18H,7-10H2,1-4H3/t17-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 8697957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).