tert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate

C17H26BrNO4 — CID 155595623

IUPACtert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate
SMILESCCOc1cc([C@@H](C)NC(=O)OC(C)(C)C)cc(OCC)c1Br
InChIInChI=1S/C17H26BrNO4/c1-7-21-13-9-12(10-14(15(13)18)22-8-2)11(3)19-16(20)23-17(4,5)6/h9-11H,7-8H2,1-6H3,(H,19,20)/t11-/m1/s1
InChIKeyXWJUXCVEJCSRCN-LLVKDONJSA-N
MW388.30 g/mol
LogP4.83
Rot. Bonds6

About tert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate

tert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate (PubChem CID 155595623) has the molecular formula C17H26BrNO4 and a molecular weight of 388.30 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate
PubChem CID155595623
Molecular FormulaC17H26BrNO4
Molecular Weight388.30 g/mol
Exact Mass387.10
IUPAC Nametert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate
SMILESCCOc1cc([C@@H](C)NC(=O)OC(C)(C)C)cc(OCC)c1Br
InChIInChI=1S/C17H26BrNO4/c1-7-21-13-9-12(10-14(15(13)18)22-8-2)11(3)19-16(20)23-17(4,5)6/h9-11H,7-8H2,1-6H3,(H,19,20)/t11-/m1/s1
InChIKeyXWJUXCVEJCSRCN-LLVKDONJSA-N
XLogP4.83
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate
CID 59861757
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
tert-butyl N-[2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111298494
N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]-2-[(1S)-1-phenylethoxy]acetamide
CID 164945559
tert-butyl N-[1-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 58393122
tert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate
CID 123418761
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate
CID 89479163
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate (CID 155595623) is tert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate is CCOc1cc([C@@H](C)NC(=O)OC(C)(C)C)cc(OCC)c1Br.
What is the InChIKey of tert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate?
The InChIKey is XWJUXCVEJCSRCN-LLVKDONJSA-N. The full InChI is InChI=1S/C17H26BrNO4/c1-7-21-13-9-12(10-14(15(13)18)22-8-2)11(3)19-16(20)23-17(4,5)6/h9-11H,7-8H2,1-6H3,(H,19,20)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate?
tert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate has a molecular weight of 388.30 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 155595623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).