tert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate

C16H24BrNO4 — CID 118974939

IUPACtert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate
SMILESCc1cc(Br)cc(OCC(O)CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H24BrNO4/c1-11-6-12(17)8-14(7-11)21-10-13(19)9-18(5)15(20)22-16(2,3)4/h6-8,13,19H,9-10H2,1-5H3
InChIKeyXPCFWDAKSUORQK-UHFFFAOYSA-N
MW374.28 g/mol
LogP3.36
Rot. Bonds5

About tert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate

tert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate (PubChem CID 118974939) has the molecular formula C16H24BrNO4 and a molecular weight of 374.28 g/mol. Its IUPAC name is tert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate
PubChem CID118974939
Molecular FormulaC16H24BrNO4
Molecular Weight374.28 g/mol
Exact Mass373.09
IUPAC Nametert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate
SMILESCc1cc(Br)cc(OCC(O)CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H24BrNO4/c1-11-6-12(17)8-14(7-11)21-10-13(19)9-18(5)15(20)22-16(2,3)4/h6-8,13,19H,9-10H2,1-5H3
InChIKeyXPCFWDAKSUORQK-UHFFFAOYSA-N
XLogP3.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate
CID 90426747
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate
CID 123463013
tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate
CID 143373859
1-[2,2-difluoroethyl(methyl)amino]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 110936185
4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide
CID 7318127
tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384
1-[butyl(methyl)amino]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 78782909
1-(3,5-dimethylphenoxy)-3-[methyl(3,3,3-trifluoropropyl)amino]propan-2-ol
CID 110905337
tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
CID 133062977
2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 78831974
3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid
CID 163600264

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate (CID 118974939) is tert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate is Cc1cc(Br)cc(OCC(O)CN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate?
The InChIKey is XPCFWDAKSUORQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO4/c1-11-6-12(17)8-14(7-11)21-10-13(19)9-18(5)15(20)22-16(2,3)4/h6-8,13,19H,9-10H2,1-5H3.
What are the key properties of tert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate?
tert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate has a molecular weight of 374.28 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate is sourced from PubChem (CID 118974939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).