tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate

C19H27NO3 — CID 89449291

IUPACtert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
SMILESCC(=O)Cc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H27NO3/c1-14(21)13-15-5-7-16(8-6-15)17-9-11-20(12-10-17)18(22)23-19(2,3)4/h5-8,17H,9-13H2,1-4H3
InChIKeyNJUGYCODNHXGLB-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate (PubChem CID 89449291) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
PubChem CID89449291
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nametert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
SMILESCC(=O)Cc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H27NO3/c1-14(21)13-15-5-7-16(8-6-15)17-9-11-20(12-10-17)18(22)23-19(2,3)4/h5-8,17H,9-13H2,1-4H3
InChIKeyNJUGYCODNHXGLB-UHFFFAOYSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate
CID 22179851
tert-butyl 3-[(4-cyclopropylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 103524796
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane
CID 175320052
tert-butyl 4-thiophen-3-ylpiperidine-1-carboxylate
CID 53426264
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate (CID 89449291) is tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate is CC(=O)Cc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate?
The InChIKey is NJUGYCODNHXGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-14(21)13-15-5-7-16(8-6-15)17-9-11-20(12-10-17)18(22)23-19(2,3)4/h5-8,17H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 89449291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).