[(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid

C18H17BrN2O3 — CID 70153210

IUPAC[(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid
SMILESCN(CC[C@@H](Oc1cc(Br)ccc1C#N)c1ccccc1)C(=O)O
InChIInChI=1S/C18H17BrN2O3/c1-21(18(22)23)10-9-16(13-5-3-2-4-6-13)24-17-11-15(19)8-7-14(17)12-20/h2-8,11,16H,9-10H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyMEZBKXSOYATHKB-MRXNPFEDSA-N
MW389.25 g/mol
LogP4.44
Rot. Bonds6

About [(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid

[(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid (PubChem CID 70153210) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is [(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid
PubChem CID70153210
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name[(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid
SMILESCN(CC[C@@H](Oc1cc(Br)ccc1C#N)c1ccccc1)C(=O)O
InChIInChI=1S/C18H17BrN2O3/c1-21(18(22)23)10-9-16(13-5-3-2-4-6-13)24-17-11-15(19)8-7-14(17)12-20/h2-8,11,16H,9-10H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyMEZBKXSOYATHKB-MRXNPFEDSA-N
XLogP4.44
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[2-(2-hydroxyethyl)phenoxy]-3-phenylpropyl]-methylcarbamic acid
CID 138687817
(2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid
CID 131211264
[(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid
CID 90753575
4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile
CID 54583932
4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile
CID 10292891
2-[[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-methylamino]acetic acid
CID 101120687
2-(4-bromo-2-cyanophenoxy)butanoic acid
CID 83145907
tert-butyl N-[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-N-methylcarbamate
CID 142700885
2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile
CID 86759703
methyl 2-(5-bromo-2-cyanophenoxy)acetate
CID 163353823
4-bromo-2-(3-phenylpropoxy)benzonitrile
CID 114902467
potassium (3R)-N-benzyl-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
CID 15980198

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid?
The IUPAC name of [(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid (CID 70153210) is [(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid.
What is the SMILES notation for [(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid?
The canonical SMILES for [(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid is CN(CC[C@@H](Oc1cc(Br)ccc1C#N)c1ccccc1)C(=O)O.
What is the InChIKey of [(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid?
The InChIKey is MEZBKXSOYATHKB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-21(18(22)23)10-9-16(13-5-3-2-4-6-13)24-17-11-15(19)8-7-14(17)12-20/h2-8,11,16H,9-10H2,1H3,(H,22,23)/t16-/m1/s1.
What are the key properties of [(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid?
[(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid has a molecular weight of 389.25 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid is sourced from PubChem (CID 70153210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).