tert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate

C15H28BrNO3 — CID 69199156

IUPACtert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(OCCCBr)CC1
InChIInChI=1S/C15H28BrNO3/c1-15(2,3)20-14(18)17(4)12-6-8-13(9-7-12)19-11-5-10-16/h12-13H,5-11H2,1-4H3
InChIKeyPRCFBZBUJUIUDL-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.97
Rot. Bonds5

About tert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate (PubChem CID 69199156) has the molecular formula C15H28BrNO3 and a molecular weight of 350.30 g/mol. Its IUPAC name is tert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate
PubChem CID69199156
Molecular FormulaC15H28BrNO3
Molecular Weight350.30 g/mol
Exact Mass349.13
IUPAC Nametert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(OCCCBr)CC1
InChIInChI=1S/C15H28BrNO3/c1-15(2,3)20-14(18)17(4)12-6-8-13(9-7-12)19-11-5-10-16/h12-13H,5-11H2,1-4H3
InChIKeyPRCFBZBUJUIUDL-UHFFFAOYSA-N
XLogP3.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid
CID 22567793
tert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate
CID 69197678
tert-butyl N-[3-(2-hydroxyethoxy)cyclobutyl]-N-methylcarbamate
CID 138695042
tert-butyl N-(3-hept-6-enoxycyclobutyl)-N-methylcarbamate
CID 178156081
tert-butyl N-methyl-N-[4-(2-methylpropylamino)cyclohexyl]carbamate
CID 107255742
tert-butyl 4-(7-bromoheptoxy)piperidine-1-carboxylate
CID 171081710
tert-butyl N-methyl-N-[4-(methylamino)cyclohexyl]carbamate;hydrochloride
CID 18397394
tert-butyl N-(4-carbamoylcyclohexyl)-N-methylcarbamate
CID 91554229
3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid
CID 22567910
methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylate
CID 23062642
tert-butyl N-[1-(5-aminopentyl)piperidin-4-yl]-N-methylcarbamate
CID 165368889
tert-butyl N-[(3S)-3-aminocyclopentyl]-N-methylcarbamate
CID 146670008

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate (CID 69199156) is tert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCC(OCCCBr)CC1.
What is the InChIKey of tert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate?
The InChIKey is PRCFBZBUJUIUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrNO3/c1-15(2,3)20-14(18)17(4)12-6-8-13(9-7-12)19-11-5-10-16/h12-13H,5-11H2,1-4H3.
What are the key properties of tert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate has a molecular weight of 350.30 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 69199156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).