(2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid

C13H15BrO3 — CID 68527920

IUPAC(2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(Br)cc1)OCC1CC1
InChIInChI=1S/C13H15BrO3/c14-11-5-3-9(4-6-11)7-12(13(15)16)17-8-10-1-2-10/h3-6,10,12H,1-2,7-8H2,(H,15,16)/t12-/m0/s1
InChIKeyYCUYBEZKBPVLNG-LBPRGKRZSA-N
MW299.16 g/mol
LogP2.87
Rot. Bonds6

About (2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid

(2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid (PubChem CID 68527920) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid
PubChem CID68527920
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name(2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(Br)cc1)OCC1CC1
InChIInChI=1S/C13H15BrO3/c14-11-5-3-9(4-6-11)7-12(13(15)16)17-8-10-1-2-10/h3-6,10,12H,1-2,7-8H2,(H,15,16)/t12-/m0/s1
InChIKeyYCUYBEZKBPVLNG-LBPRGKRZSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-2-butoxypropanoic acid
CID 133245447
2-[(4-bromophenyl)methyl]-3-(cyclopropylmethoxy)propan-1-ol
CID 106931287
3-(4-bromophenyl)-2-(cyclopropylmethoxy)-2-methylpropanoic acid
CID 67304707
3-amino-2-(cyclopentylmethoxy)propanoic acid
CID 66322940
3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid
CID 133245431
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
3-amino-2-(cyclohexylmethoxy)propanoic acid
CID 64695056
2-[1-(4-bromophenyl)propan-2-yl-(cyclopropylmethyl)amino]acetic acid
CID 114081564
2-(2-methoxyethoxy)-3-phenylpropanoic acid
CID 10176890
2-[(4-bromophenyl)methoxy]pentanoic acid
CID 83037540
2-[(4-bromophenyl)methoxy]-3-methoxypropanoic acid
CID 103224152
3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443705

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid?
The IUPAC name of (2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid (CID 68527920) is (2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid?
The canonical SMILES for (2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid is O=C(O)[C@H](Cc1ccc(Br)cc1)OCC1CC1.
What is the InChIKey of (2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid?
The InChIKey is YCUYBEZKBPVLNG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15BrO3/c14-11-5-3-9(4-6-11)7-12(13(15)16)17-8-10-1-2-10/h3-6,10,12H,1-2,7-8H2,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid?
(2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid has a molecular weight of 299.16 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid is sourced from PubChem (CID 68527920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).