[(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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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).