tert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate

C16H21BrFNO3 — CID 166147781

IUPACtert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1Oc1cccc(F)c1Br
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)19-11-7-5-8-12(11)21-13-9-4-6-10(18)14(13)17/h4,6,9,11-12H,5,7-8H2,1-3H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyFTMMRJQANDSRGT-VXGBXAGGSA-N
MW374.25 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate

tert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate (PubChem CID 166147781) has the molecular formula C16H21BrFNO3 and a molecular weight of 374.25 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate
PubChem CID166147781
Molecular FormulaC16H21BrFNO3
Molecular Weight374.25 g/mol
Exact Mass373.07
IUPAC Nametert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1Oc1cccc(F)c1Br
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)19-11-7-5-8-12(11)21-13-9-4-6-10(18)14(13)17/h4,6,9,11-12H,5,7-8H2,1-3H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyFTMMRJQANDSRGT-VXGBXAGGSA-N
XLogP4.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2S)-2-(2-bromo-3-fluorophenoxy)cyclobutyl]-2-methylpropane-2-sulfinamide
CID 167335279
tert-butyl N-[2-[(2-fluorophenyl)methylamino]cyclopentyl]carbamate
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tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
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tert-butyl N-[(1R,2S)-2-aminooxycyclopentyl]carbamate
CID 129395964
tert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate
CID 150475226
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopentyl]carbamate
CID 103917287
tert-butyl N-[2-(2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 84811886
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate
CID 11065075
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate (CID 166147781) is tert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1Oc1cccc(F)c1Br.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate?
The InChIKey is FTMMRJQANDSRGT-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)19-11-7-5-8-12(11)21-13-9-4-6-10(18)14(13)17/h4,6,9,11-12H,5,7-8H2,1-3H3,(H,19,20)/t11-,12-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate?
tert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate has a molecular weight of 374.25 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate is sourced from PubChem (CID 166147781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).