[(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate

C14H19BrO2 — CID 71427093

IUPAC[(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate
SMILESCCCCC(=O)O[C@@H](C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H19BrO2/c1-3-4-5-14(16)17-11(2)10-12-6-8-13(15)9-7-12/h6-9,11H,3-5,10H2,1-2H3/t11-/m0/s1
InChIKeyMAWAAMCHNNFLQE-NSHDSACASA-N
MW299.21 g/mol
LogP4.11
Rot. Bonds6

About [(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate

[(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate (PubChem CID 71427093) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is [(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate.

Molecular Properties

Compound Name[(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate
PubChem CID71427093
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name[(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate
SMILESCCCCC(=O)O[C@@H](C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H19BrO2/c1-3-4-5-14(16)17-11(2)10-12-6-8-13(15)9-7-12/h6-9,11H,3-5,10H2,1-2H3/t11-/m0/s1
InChIKeyMAWAAMCHNNFLQE-NSHDSACASA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid
CID 67879805
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
3-(4-bromophenyl)-2-butoxypropanoic acid
CID 133245447
4-oxobutan-2-yl pentanoate
CID 88537398
1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate
CID 54452009
1-[(4-fluorophenyl)methylamino]propan-2-yl pentanoate
CID 82533188
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395
1-(4-bromophenyl)pentan-1-one;2-fluoropropane
CID 143849337

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate?
The IUPAC name of [(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate (CID 71427093) is [(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate.
What is the SMILES notation for [(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate?
The canonical SMILES for [(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate is CCCCC(=O)O[C@@H](C)Cc1ccc(Br)cc1.
What is the InChIKey of [(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate?
The InChIKey is MAWAAMCHNNFLQE-NSHDSACASA-N. The full InChI is InChI=1S/C14H19BrO2/c1-3-4-5-14(16)17-11(2)10-12-6-8-13(15)9-7-12/h6-9,11H,3-5,10H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate?
[(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate has a molecular weight of 299.21 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate is sourced from PubChem (CID 71427093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).