[4-(4-bromo-3-fluorocyclohex-2-en-1-yl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate

C17H22BrFN2O3 — CID 166852979

IUPAC[4-(4-bromo-3-fluorocyclohex-2-en-1-yl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate
SMILESCN(C(=O)OCc1ocnc1C1C=C(F)C(Br)CC1)C1CCCC1
InChIInChI=1S/C17H22BrFN2O3/c1-21(12-4-2-3-5-12)17(22)23-9-15-16(20-10-24-15)11-6-7-13(18)14(19)8-11/h8,10-13H,2-7,9H2,1H3
InChIKeyGGBXZWSDWFRMTM-UHFFFAOYSA-N
MW401.28 g/mol
LogP4.68
Rot. Bonds4

About [4-(4-bromo-3-fluorocyclohex-2-en-1-yl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate

[4-(4-bromo-3-fluorocyclohex-2-en-1-yl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate (PubChem CID 166852979) has the molecular formula C17H22BrFN2O3 and a molecular weight of 401.28 g/mol. Its IUPAC name is [4-(4-bromo-3-fluorocyclohex-2-en-1-yl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate.

Molecular Properties

Compound Name[4-(4-bromo-3-fluorocyclohex-2-en-1-yl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate
PubChem CID166852979
Molecular FormulaC17H22BrFN2O3
Molecular Weight401.28 g/mol
Exact Mass400.08
IUPAC Name[4-(4-bromo-3-fluorocyclohex-2-en-1-yl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate
SMILESCN(C(=O)OCc1ocnc1C1C=C(F)C(Br)CC1)C1CCCC1
InChIInChI=1S/C17H22BrFN2O3/c1-21(12-4-2-3-5-12)17(22)23-9-15-16(20-10-24-15)11-6-7-13(18)14(19)8-11/h8,10-13H,2-7,9H2,1H3
InChIKeyGGBXZWSDWFRMTM-UHFFFAOYSA-N
XLogP4.68
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-(3-fluoro-4-hydroxyphenyl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate
CID 154637249
[4-(5-bromo-2-pyridinyl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate
CID 154637265
[4-(4-methyl-3-prop-2-enylphenyl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate
CID 155009515
[4-(4-hydroxy-3-prop-2-enylphenyl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate
CID 155009592
2-methylpropyl N-cyclopentyl-N-methylcarbamate
CID 163485016
pentyl N-cyclohexyl-N-methylcarbamate
CID 141208819
benzyl N-(3-aminocyclohexyl)-N-methylcarbamate
CID 138114146
benzyl N-(4-aminocyclohexyl)-N-methylcarbamate
CID 91599052
benzyl N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate
CID 66805489
[5-(4-cyclohexyloxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate
CID 167131352
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate
CID 155745579
benzyl N-methyl-N-piperidin-4-ylcarbamate;2,2,2-trifluoroacetic acid
CID 118077491

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-3-fluorocyclohex-2-en-1-yl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate?
The IUPAC name of [4-(4-bromo-3-fluorocyclohex-2-en-1-yl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate (CID 166852979) is [4-(4-bromo-3-fluorocyclohex-2-en-1-yl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate.
What is the SMILES notation for [4-(4-bromo-3-fluorocyclohex-2-en-1-yl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate?
The canonical SMILES for [4-(4-bromo-3-fluorocyclohex-2-en-1-yl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate is CN(C(=O)OCc1ocnc1C1C=C(F)C(Br)CC1)C1CCCC1.
What is the InChIKey of [4-(4-bromo-3-fluorocyclohex-2-en-1-yl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate?
The InChIKey is GGBXZWSDWFRMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN2O3/c1-21(12-4-2-3-5-12)17(22)23-9-15-16(20-10-24-15)11-6-7-13(18)14(19)8-11/h8,10-13H,2-7,9H2,1H3.
What are the key properties of [4-(4-bromo-3-fluorocyclohex-2-en-1-yl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate?
[4-(4-bromo-3-fluorocyclohex-2-en-1-yl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate has a molecular weight of 401.28 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-3-fluorocyclohex-2-en-1-yl)-1,3-oxazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate is sourced from PubChem (CID 166852979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).