tert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane

C14H28FNO3 — CID 123574616

IUPACtert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane
SMILESCC.COC1CCCC(F)C1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22FNO3.C2H6/c1-12(2,3)17-11(15)14-10-8(13)6-5-7-9(10)16-4;1-2/h8-10H,5-7H2,1-4H3,(H,14,15);1-2H3
InChIKeyXEBQXEOQQMCONP-UHFFFAOYSA-N
MW277.38 g/mol
LogP3.44
Rot. Bonds2

About tert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane

tert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane (PubChem CID 123574616) has the molecular formula C14H28FNO3 and a molecular weight of 277.38 g/mol. Its IUPAC name is tert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane
PubChem CID123574616
Molecular FormulaC14H28FNO3
Molecular Weight277.38 g/mol
Exact Mass277.21
IUPAC Nametert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane
SMILESCC.COC1CCCC(F)C1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22FNO3.C2H6/c1-12(2,3)17-11(15)14-10-8(13)6-5-7-9(10)16-4;1-2/h8-10H,5-7H2,1-4H3,(H,14,15);1-2H3
InChIKeyXEBQXEOQQMCONP-UHFFFAOYSA-N
XLogP3.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate
CID 169067980
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-[(1R,5S,6R,7R)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]carbamate
CID 178194186
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
tert-butyl N-[(1R,2S)-2-aminooxycyclopentyl]carbamate
CID 129395964
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
tert-butyl N-[(1R,2S,3R)-3-fluoro-2-methylcyclopentyl]carbamate
CID 126652040
tert-butyl N-[(3R,4R)-2-cyclobutyl-4-hydroxyoxolan-3-yl]carbamate
CID 129167736
cis-dimethyl (1R,2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate
CID 83920487
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane?
The IUPAC name of tert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane (CID 123574616) is tert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane.
What is the SMILES notation for tert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane?
The canonical SMILES for tert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane is CC.COC1CCCC(F)C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane?
The InChIKey is XEBQXEOQQMCONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO3.C2H6/c1-12(2,3)17-11(15)14-10-8(13)6-5-7-9(10)16-4;1-2/h8-10H,5-7H2,1-4H3,(H,14,15);1-2H3.
What are the key properties of tert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane?
tert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane has a molecular weight of 277.38 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane is sourced from PubChem (CID 123574616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).