1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate

C20H27FN2O5 — CID 8923958

IUPAC1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCC(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H27FN2O5/c1-20(2,3)28-19(26)23-10-8-15(9-11-23)18(25)27-13-17(24)22-12-14-4-6-16(21)7-5-14/h4-7,15H,8-13H2,1-3H3,(H,22,24)
InChIKeyHGIPYPRQWFYUJD-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.63
Rot. Bonds5

About 1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate (PubChem CID 8923958) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate
PubChem CID8923958
Molecular FormulaC20H27FN2O5
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCC(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H27FN2O5/c1-20(2,3)28-19(26)23-10-8-15(9-11-23)18(25)27-13-17(24)22-12-14-4-6-16(21)7-5-14/h4-7,15H,8-13H2,1-3H3,(H,22,24)
InChIKeyHGIPYPRQWFYUJD-UHFFFAOYSA-N
XLogP2.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7739988
1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924883
tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate
CID 69448029
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
1-O-tert-butyl 4-O-[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] piperidine-1,4-dicarboxylate
CID 8924669
1-O-tert-butyl 4-O-[2-(tert-butylcarbamoylamino)-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924145
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 40707660
1-O-tert-butyl 4-O-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924245
1-O-tert-butyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924019
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739805
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate (CID 8923958) is 1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)OCC(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate?
The InChIKey is HGIPYPRQWFYUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O5/c1-20(2,3)28-19(26)23-10-8-15(9-11-23)18(25)27-13-17(24)22-12-14-4-6-16(21)7-5-14/h4-7,15H,8-13H2,1-3H3,(H,22,24).
What are the key properties of 1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate has a molecular weight of 394.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 8923958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).