tert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate

C21H34BrNO4 — CID 54107649

IUPACtert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC1CCCCC1)C1CC(CC=CCBr)C(=O)O1
InChIInChI=1S/C21H34BrNO4/c1-21(2,3)27-20(25)23-17(13-15-9-5-4-6-10-15)18-14-16(19(24)26-18)11-7-8-12-22/h7-8,15-18H,4-6,9-14H2,1-3H3,(H,23,25)
InChIKeyNEWSFPKVNPLVAF-UHFFFAOYSA-N
MW444.41 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate

tert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate (PubChem CID 54107649) has the molecular formula C21H34BrNO4 and a molecular weight of 444.41 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate
PubChem CID54107649
Molecular FormulaC21H34BrNO4
Molecular Weight444.41 g/mol
Exact Mass443.17
IUPAC Nametert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC1CCCCC1)C1CC(CC=CCBr)C(=O)O1
InChIInChI=1S/C21H34BrNO4/c1-21(2,3)27-20(25)23-17(13-15-9-5-4-6-10-15)18-14-16(19(24)26-18)11-7-8-12-22/h7-8,15-18H,4-6,9-14H2,1-3H3,(H,23,25)
InChIKeyNEWSFPKVNPLVAF-UHFFFAOYSA-N
XLogP5.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate
CID 15708326
tert-butyl N-[(1S)-1-[(2S,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate
CID 67718457
tert-butyl N-[2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 143558141
tert-butyl N-[(1S)-2-cyclohexyl-1-[(4S,6S)-2,2-dimethyl-6-propan-2-yl-1,3-dioxan-4-yl]ethyl]carbamate
CID 10548019
tert-butyl N-[(2S)-5-amino-1-[[(1S)-2-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 10008516
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
CID 158711010
tert-butyl N-(3-bromo-1-cyclohexylpropyl)carbamate
CID 24730282
tert-butyl N-[(2R)-1-cyclohexylbutan-2-yl]carbamate
CID 70327629
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 10063585
tert-butyl N-[(1S,2S)-3-cyclohexyl-1-(1,3-dithian-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 22852342

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate (CID 54107649) is tert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate is CC(C)(C)OC(=O)NC(CC1CCCCC1)C1CC(CC=CCBr)C(=O)O1.
What is the InChIKey of tert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate?
The InChIKey is NEWSFPKVNPLVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BrNO4/c1-21(2,3)27-20(25)23-17(13-15-9-5-4-6-10-15)18-14-16(19(24)26-18)11-7-8-12-22/h7-8,15-18H,4-6,9-14H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate?
tert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate has a molecular weight of 444.41 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate is sourced from PubChem (CID 54107649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).