tert-butyl 4-[1-[[2-(2-fluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate

C21H31FN2O3 — CID 53318501

IUPACtert-butyl 4-[1-[[2-(2-fluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate
SMILESCC(CNC(=O)Cc1ccccc1F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H31FN2O3/c1-15(14-23-19(25)13-17-7-5-6-8-18(17)22)16-9-11-24(12-10-16)20(26)27-21(2,3)4/h5-8,15-16H,9-14H2,1-4H3,(H,23,25)
InChIKeyWEQVGGRVHJOXQB-UHFFFAOYSA-N
MW378.49 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl 4-[1-[[2-(2-fluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[[2-(2-fluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate (PubChem CID 53318501) has the molecular formula C21H31FN2O3 and a molecular weight of 378.49 g/mol. Its IUPAC name is tert-butyl 4-[1-[[2-(2-fluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[[2-(2-fluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate
PubChem CID53318501
Molecular FormulaC21H31FN2O3
Molecular Weight378.49 g/mol
Exact Mass378.23
IUPAC Nametert-butyl 4-[1-[[2-(2-fluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate
SMILESCC(CNC(=O)Cc1ccccc1F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H31FN2O3/c1-15(14-23-19(25)13-17-7-5-6-8-18(17)22)16-9-11-24(12-10-16)20(26)27-21(2,3)4/h5-8,15-16H,9-14H2,1-4H3,(H,23,25)
InChIKeyWEQVGGRVHJOXQB-UHFFFAOYSA-N
XLogP3.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[2-(2-fluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[[2-(2-fluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate (CID 53318501) is tert-butyl 4-[1-[[2-(2-fluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[[2-(2-fluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[[2-(2-fluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate is CC(CNC(=O)Cc1ccccc1F)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[[2-(2-fluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
The InChIKey is WEQVGGRVHJOXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O3/c1-15(14-23-19(25)13-17-7-5-6-8-18(17)22)16-9-11-24(12-10-16)20(26)27-21(2,3)4/h5-8,15-16H,9-14H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl 4-[1-[[2-(2-fluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[[2-(2-fluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate has a molecular weight of 378.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[[2-(2-fluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53318501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).