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

C21H28N2O3 — CID 114239633

IUPACtert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCCC1CC(=O)c1cccc(C#N)c1
InChIInChI=1S/C21H28N2O3/c1-21(2,3)26-20(25)23-12-7-5-4-6-11-18(23)14-19(24)17-10-8-9-16(13-17)15-22/h8-10,13,18H,4-7,11-12,14H2,1-3H3
InChIKeyKIBYJUNOGVRTBW-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.70
Rot. Bonds3

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

tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate (PubChem CID 114239633) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate
PubChem CID114239633
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nametert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCCC1CC(=O)c1cccc(C#N)c1
InChIInChI=1S/C21H28N2O3/c1-21(2,3)26-20(25)23-12-7-5-4-6-11-18(23)14-19(24)17-10-8-9-16(13-17)15-22/h8-10,13,18H,4-7,11-12,14H2,1-3H3
InChIKeyKIBYJUNOGVRTBW-UHFFFAOYSA-N
XLogP4.70
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate
CID 86629012
tert-butyl 2-(2-oxo-2-pyridin-3-ylethyl)azepane-1-carboxylate
CID 103724108
tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate
CID 103747646
tert-butyl 2-(2-oxo-2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 103724076
3-[(2R)-2-phenacylpyrrolidine-1-carbonyl]benzonitrile
CID 97041924
tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86329754
tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate
CID 114058413
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate
CID 102567607
tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 71631560
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
tert-butyl (2S)-2-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate (CID 114239633) is tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCCC1CC(=O)c1cccc(C#N)c1.
What is the InChIKey of tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate?
The InChIKey is KIBYJUNOGVRTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-21(2,3)26-20(25)23-12-7-5-4-6-11-18(23)14-19(24)17-10-8-9-16(13-17)15-22/h8-10,13,18H,4-7,11-12,14H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate?
tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate is sourced from PubChem (CID 114239633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).