1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate

C21H28F2N2O5 — CID 8924883

IUPAC1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
SMILESC[C@@H](NC(=O)COC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(F)cc1F
InChIInChI=1S/C21H28F2N2O5/c1-13(16-6-5-15(22)11-17(16)23)24-18(26)12-29-19(27)14-7-9-25(10-8-14)20(28)30-21(2,3)4/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,24,26)/t13-/m1/s1
InChIKeyVXNIVDDAMXOZHY-CYBMUJFWSA-N
MW426.46 g/mol
LogP3.33
Rot. Bonds5

About 1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate (PubChem CID 8924883) has the molecular formula C21H28F2N2O5 and a molecular weight of 426.46 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
PubChem CID8924883
Molecular FormulaC21H28F2N2O5
Molecular Weight426.46 g/mol
Exact Mass426.20
IUPAC Name1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
SMILESC[C@@H](NC(=O)COC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(F)cc1F
InChIInChI=1S/C21H28F2N2O5/c1-13(16-6-5-15(22)11-17(16)23)24-18(26)12-29-19(27)14-7-9-25(10-8-14)20(28)30-21(2,3)4/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,24,26)/t13-/m1/s1
InChIKeyVXNIVDDAMXOZHY-CYBMUJFWSA-N
XLogP3.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924813
1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8923958
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 55375713
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
1-O-tert-butyl 4-O-[2-(tert-butylcarbamoylamino)-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924145
1-O-tert-butyl 4-O-[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] piperidine-1,4-dicarboxylate
CID 8924669
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55309471
tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 9225218
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791391
tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111807496
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406977
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 30322796

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate (CID 8924883) is 1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate is C[C@@H](NC(=O)COC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(F)cc1F.
What is the InChIKey of 1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate?
The InChIKey is VXNIVDDAMXOZHY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H28F2N2O5/c1-13(16-6-5-15(22)11-17(16)23)24-18(26)12-29-19(27)14-7-9-25(10-8-14)20(28)30-21(2,3)4/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,24,26)/t13-/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate has a molecular weight of 426.46 g/mol, XLogP of 3.33, 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-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 8924883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).