tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate

C18H24ClFN2O4 — CID 175746278

IUPACtert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C18H24ClFN2O4/c1-18(2,3)26-17(24)22-8-4-5-12(10-22)21-16(23)11-25-13-6-7-14(19)15(20)9-13/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,21,23)/t12-/m1/s1
InChIKeyUSCAVLJYGNRDQS-GFCCVEGCSA-N
MW386.85 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate (PubChem CID 175746278) has the molecular formula C18H24ClFN2O4 and a molecular weight of 386.85 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
PubChem CID175746278
Molecular FormulaC18H24ClFN2O4
Molecular Weight386.85 g/mol
Exact Mass386.14
IUPAC Nametert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C18H24ClFN2O4/c1-18(2,3)26-17(24)22-8-4-5-12(10-22)21-16(23)11-25-13-6-7-14(19)15(20)9-13/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,21,23)/t12-/m1/s1
InChIKeyUSCAVLJYGNRDQS-GFCCVEGCSA-N
XLogP3.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate
CID 139517661
tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate
CID 155069109
tert-butyl 3-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]piperidine-1-carboxylate
CID 161470649
tert-butyl (2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 163263486
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 175746243
tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate
CID 175510815
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 163263530
tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 175510690
tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561
tert-butyl (3R)-3-[(2-methoxyacetyl)amino]piperidine-1-carboxylate
CID 53256453
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate
CID 175510724

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate (CID 175746278) is tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is USCAVLJYGNRDQS-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H24ClFN2O4/c1-18(2,3)26-17(24)22-8-4-5-12(10-22)21-16(23)11-25-13-6-7-14(19)15(20)9-13/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,21,23)/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 386.85 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175746278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).