tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate

C15H22BrNO4 — CID 90426747

IUPACtert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate
SMILESCN(C[C@@H](O)COc1cccc(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrNO4/c1-15(2,3)21-14(19)17(4)9-12(18)10-20-13-7-5-6-11(16)8-13/h5-8,12,18H,9-10H2,1-4H3/t12-/m1/s1
InChIKeyUBLYDHHORFXRFS-GFCCVEGCSA-N
MW360.25 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate

tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate (PubChem CID 90426747) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate
PubChem CID90426747
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Nametert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate
SMILESCN(C[C@@H](O)COc1cccc(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrNO4/c1-15(2,3)21-14(19)17(4)9-12(18)10-20-13-7-5-6-11(16)8-13/h5-8,12,18H,9-10H2,1-4H3/t12-/m1/s1
InChIKeyUBLYDHHORFXRFS-GFCCVEGCSA-N
XLogP3.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(3-bromo-5-methylphenoxy)-2-hydroxypropyl]-N-methylcarbamate
CID 118974939
3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid
CID 163600264
(2R)-1-(3-bromophenoxy)pentan-2-ol
CID 159297241
(2R)-2-[(3-bromophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 25417710
4-(3-bromophenoxy)-3-hydroxybutanoic acid
CID 82093685
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
[3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 59017839
tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate
CID 121230643
1-(3-bromophenoxy)-3-(2-ethylanilino)propan-2-ol
CID 60900116
2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide
CID 61464656
[3-(3-bromophenoxy)-2-hydroxypropyl] formate
CID 89316807
tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
CID 133062977

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate (CID 90426747) is tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate is CN(C[C@@H](O)COc1cccc(Br)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate?
The InChIKey is UBLYDHHORFXRFS-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-15(2,3)21-14(19)17(4)9-12(18)10-20-13-7-5-6-11(16)8-13/h5-8,12,18H,9-10H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate?
tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate has a molecular weight of 360.25 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate is sourced from PubChem (CID 90426747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).