[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid

C13H17BrClNO2 — CID 121362468

IUPAC[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid
SMILESC[C@H](c1cc(Cl)ccc1Br)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H17BrClNO2/c1-8(16(12(17)18)13(2,3)4)10-7-9(15)5-6-11(10)14/h5-8H,1-4H3,(H,17,18)/t8-/m1/s1
InChIKeyJJIUIUMDVVLLHQ-MRVPVSSYSA-N
MW334.64 g/mol
LogP4.94
Rot. Bonds2

About [(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid

[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid (PubChem CID 121362468) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is [(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid
PubChem CID121362468
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid
SMILESC[C@H](c1cc(Cl)ccc1Br)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H17BrClNO2/c1-8(16(12(17)18)13(2,3)4)10-7-9(15)5-6-11(10)14/h5-8H,1-4H3,(H,17,18)/t8-/m1/s1
InChIKeyJJIUIUMDVVLLHQ-MRVPVSSYSA-N
XLogP4.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-bromo-5-chlorophenyl)-2-(propan-2-ylamino)acetic acid
CID 66155862
tert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid
CID 122509272
(1R)-1-(2-bromo-5-chlorophenyl)propane-1,2-diol
CID 130741211
2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
CID 103696836
2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid
CID 66155467
2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid
CID 25169539
(1S)-1-(2-bromo-5-chlorophenyl)-N-methylethanamine
CID 131168067
2-(4-bromo-3-chloro-2-hydroxyphenyl)propanoic acid
CID 84811622
tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 67404412
N-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 121362441
2-(5-chloro-2-methylsulfonylphenyl)propanoic acid
CID 117411443
(1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine
CID 174962109

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid?
The IUPAC name of [(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid (CID 121362468) is [(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid?
The canonical SMILES for [(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid is C[C@H](c1cc(Cl)ccc1Br)N(C(=O)O)C(C)(C)C.
What is the InChIKey of [(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid?
The InChIKey is JJIUIUMDVVLLHQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-8(16(12(17)18)13(2,3)4)10-7-9(15)5-6-11(10)14/h5-8H,1-4H3,(H,17,18)/t8-/m1/s1.
What are the key properties of [(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid?
[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid has a molecular weight of 334.64 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid is sourced from PubChem (CID 121362468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).