tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate

C20H30FNO3 — CID 114239643

IUPACtert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCCC1CC(O)c1cccc(F)c1
InChIInChI=1S/C20H30FNO3/c1-20(2,3)25-19(24)22-12-7-5-4-6-11-17(22)14-18(23)15-9-8-10-16(21)13-15/h8-10,13,17-18,23H,4-7,11-12,14H2,1-3H3
InChIKeyYYDHVZOSGPKPCT-UHFFFAOYSA-N
MW351.46 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate

tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate (PubChem CID 114239643) has the molecular formula C20H30FNO3 and a molecular weight of 351.46 g/mol. Its IUPAC name is tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate
PubChem CID114239643
Molecular FormulaC20H30FNO3
Molecular Weight351.46 g/mol
Exact Mass351.22
IUPAC Nametert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCCC1CC(O)c1cccc(F)c1
InChIInChI=1S/C20H30FNO3/c1-20(2,3)25-19(24)22-12-7-5-4-6-11-17(22)14-18(23)15-9-8-10-16(21)13-15/h8-10,13,17-18,23H,4-7,11-12,14H2,1-3H3
InChIKeyYYDHVZOSGPKPCT-UHFFFAOYSA-N
XLogP4.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
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tert-butyl (2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidine-1-carboxylate
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tert-butyl 2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carboxylate
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tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate
CID 77223503
ethyl (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11087069
tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123815493
tert-butyl 2-(2-aminopropyl)piperidine-1-carboxylate
CID 79549369
tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate
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tert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate (CID 114239643) is tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCCC1CC(O)c1cccc(F)c1.
What is the InChIKey of tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate?
The InChIKey is YYDHVZOSGPKPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FNO3/c1-20(2,3)25-19(24)22-12-7-5-4-6-11-17(22)14-18(23)15-9-8-10-16(21)13-15/h8-10,13,17-18,23H,4-7,11-12,14H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate?
tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate has a molecular weight of 351.46 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate is sourced from PubChem (CID 114239643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).