tert-butyl (2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-4-oxobutanoate

C21H30FNO3 — CID 58582435

IUPACtert-butyl (2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-4-oxobutanoate
SMILESC[C@@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H30FNO3/c1-15(20(25)26-21(2,3)4)12-19(24)23-11-5-6-17(14-23)13-16-7-9-18(22)10-8-16/h7-10,15,17H,5-6,11-14H2,1-4H3/t15-,17-/m0/s1
InChIKeyZPIZFMLYLMLCRC-RDJZCZTQSA-N
MW363.47 g/mol
LogP3.97
Rot. Bonds5

About tert-butyl (2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-4-oxobutanoate

tert-butyl (2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-4-oxobutanoate (PubChem CID 58582435) has the molecular formula C21H30FNO3 and a molecular weight of 363.47 g/mol. Its IUPAC name is tert-butyl (2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-4-oxobutanoate
PubChem CID58582435
Molecular FormulaC21H30FNO3
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC Nametert-butyl (2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-4-oxobutanoate
SMILESC[C@@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H30FNO3/c1-15(20(25)26-21(2,3)4)12-19(24)23-11-5-6-17(14-23)13-16-7-9-18(22)10-8-16/h7-10,15,17H,5-6,11-14H2,1-4H3/t15-,17-/m0/s1
InChIKeyZPIZFMLYLMLCRC-RDJZCZTQSA-N
XLogP3.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
Ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxylate
CID 756675
Methyl 1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxylate
CID 756685
ethyl 1-((2E)-3-phenylprop-2-enoyl)piperidine-4-carboxylate
CID 802440
Methyl 1-cinnamoyl-4-piperidinecarboxylate
CID 884058
N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N,N',N'-trimethylsuccinamide
CID 23723826
methyl 1-((2Z)-2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate
CID 5646504
Ethyl 1-(cyclobutylcarbonyl)-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16191141
Ethyl 1-(2-methyl-3-phenylacryloyl)-4-piperidinecarboxylate
CID 2162758
ethyl 4-(3-fluorobenzyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-4-piperidinecarboxylate
CID 16189993
ethyl 1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 1322572
Ethyl 1-(2-phenylbutanoyl)piperidine-4-carboxylate
CID 2889510

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-4-oxobutanoate?
The IUPAC name of tert-butyl (2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-4-oxobutanoate (CID 58582435) is tert-butyl (2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-4-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-4-oxobutanoate is C[C@@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-4-oxobutanoate?
The InChIKey is ZPIZFMLYLMLCRC-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H30FNO3/c1-15(20(25)26-21(2,3)4)12-19(24)23-11-5-6-17(14-23)13-16-7-9-18(22)10-8-16/h7-10,15,17H,5-6,11-14H2,1-4H3/t15-,17-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-4-oxobutanoate?
tert-butyl (2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-4-oxobutanoate has a molecular weight of 363.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 58582435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).