2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid

C18H18BrNO3 — CID 58218624

IUPAC2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN1c1ccc(Oc2cccc(Br)c2)cc1
InChIInChI=1S/C18H18BrNO3/c19-13-3-1-5-17(11-13)23-16-8-6-14(7-9-16)20-10-2-4-15(20)12-18(21)22/h1,3,5-9,11,15H,2,4,10,12H2,(H,21,22)/t15-/m0/s1
InChIKeyVEVYWVRAZKABSP-HNNXBMFYSA-N
MW376.25 g/mol
LogP4.68
Rot. Bonds5

About 2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid

2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 58218624) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is 2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID58218624
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN1c1ccc(Oc2cccc(Br)c2)cc1
InChIInChI=1S/C18H18BrNO3/c19-13-3-1-5-17(11-13)23-16-8-6-14(7-9-16)20-10-2-4-15(20)12-18(21)22/h1,3,5-9,11,15H,2,4,10,12H2,(H,21,22)/t15-/m0/s1
InChIKeyVEVYWVRAZKABSP-HNNXBMFYSA-N
XLogP4.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218614
2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218592
2-[1-(4-hydroxyphenyl)pyrrolidin-2-yl]acetic acid
CID 67085852
2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218656
2-[1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51348447
2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid
CID 51348596
2-[1-[4-[(2-fluoro-5-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51347255
2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid
CID 117028588
2-[1-(4-methylphenyl)piperidin-2-yl]acetic acid
CID 117027896
2-[1-[(3-bromophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61369992
2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid
CID 82383161
2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51347705

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid (CID 58218624) is 2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid is O=C(O)C[C@@H]1CCCN1c1ccc(Oc2cccc(Br)c2)cc1.
What is the InChIKey of 2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is VEVYWVRAZKABSP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c19-13-3-1-5-17(11-13)23-16-8-6-14(7-9-16)20-10-2-4-15(20)12-18(21)22/h1,3,5-9,11,15H,2,4,10,12H2,(H,21,22)/t15-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid?
2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 376.25 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58218624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).