tert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate

C21H26N2O5 — CID 86629012

IUPACtert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CC(=O)OCC(=O)c1cccc(C#N)c1
InChIInChI=1S/C21H26N2O5/c1-21(2,3)28-20(26)23-10-5-4-9-17(23)12-19(25)27-14-18(24)16-8-6-7-15(11-16)13-22/h6-8,11,17H,4-5,9-10,12,14H2,1-3H3
InChIKeySNHLTGNUCLTDPW-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 86629012) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID86629012
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Nametert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CC(=O)OCC(=O)c1cccc(C#N)c1
InChIInChI=1S/C21H26N2O5/c1-21(2,3)28-20(26)23-10-5-4-9-17(23)12-19(25)27-14-18(24)16-8-6-7-15(11-16)13-22/h6-8,11,17H,4-5,9-10,12,14H2,1-3H3
InChIKeySNHLTGNUCLTDPW-UHFFFAOYSA-N
XLogP3.46
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate
CID 114239633
tert-butyl 2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 14105087
tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86329754
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 71631560
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310
tert-butyl (2S)-2-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031753
tert-butyl 2-(2-oxo-2-pyridin-3-ylethyl)azepane-1-carboxylate
CID 103724108
tert-butyl 2-(2-oxo-2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 103724076
tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate
CID 86714286
tert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate
CID 67090563
tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate
CID 103747646

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate (CID 86629012) is tert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CC(=O)OCC(=O)c1cccc(C#N)c1.
What is the InChIKey of tert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is SNHLTGNUCLTDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-21(2,3)28-20(26)23-10-5-4-9-17(23)12-19(25)27-14-18(24)16-8-6-7-15(11-16)13-22/h6-8,11,17H,4-5,9-10,12,14H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 86629012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).