[(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid

C14H20BrNO2 — CID 67458288

IUPAC[(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid
SMILESCC[C@H](c1ccc(Br)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H20BrNO2/c1-5-12(10-6-8-11(15)9-7-10)16(13(17)18)14(2,3)4/h6-9,12H,5H2,1-4H3,(H,17,18)/t12-/m1/s1
InChIKeyOBTDWEPDKOQWAA-GFCCVEGCSA-N
MW314.22 g/mol
LogP4.68
Rot. Bonds3

About [(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid

[(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid (PubChem CID 67458288) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is [(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid
PubChem CID67458288
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name[(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid
SMILESCC[C@H](c1ccc(Br)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H20BrNO2/c1-5-12(10-6-8-11(15)9-7-10)16(13(17)18)14(2,3)4/h6-9,12H,5H2,1-4H3,(H,17,18)/t12-/m1/s1
InChIKeyOBTDWEPDKOQWAA-GFCCVEGCSA-N
XLogP4.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid
CID 65062958
4-(4-bromophenyl)-2,2-dimethylhexan-3-one
CID 13458704
4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid
CID 116908313
2-(4-bromophenyl)propyl-tert-butylcarbamic acid
CID 22996525
3-(4-bromophenyl)-3-(diethylamino)propanoic acid
CID 64527008
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
tert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid
CID 118007201
[1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid
CID 67120690
[(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl]-tert-butylcarbamic acid
CID 121248938
[(1S)-1-(4-bromophenyl)propyl]-[3-(2-fluorophenyl)-3-oxopropyl]carbamic acid
CID 66857141
[5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid
CID 150717467
1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid
CID 170429929

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid?
The IUPAC name of [(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid (CID 67458288) is [(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid?
The canonical SMILES for [(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid is CC[C@H](c1ccc(Br)cc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of [(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid?
The InChIKey is OBTDWEPDKOQWAA-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-5-12(10-6-8-11(15)9-7-10)16(13(17)18)14(2,3)4/h6-9,12H,5H2,1-4H3,(H,17,18)/t12-/m1/s1.
What are the key properties of [(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid?
[(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid has a molecular weight of 314.22 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid is sourced from PubChem (CID 67458288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).