4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid

C15H20BrNO3 — CID 119135164

IUPAC4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid
SMILESCOc1ccc(Br)cc1C1CCCN1CCCC(=O)O
InChIInChI=1S/C15H20BrNO3/c1-20-14-7-6-11(16)10-12(14)13-4-2-8-17(13)9-3-5-15(18)19/h6-7,10,13H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyJTHZVPDBPWBBEI-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.46
Rot. Bonds6

About 4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid

4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 119135164) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid
PubChem CID119135164
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid
SMILESCOc1ccc(Br)cc1C1CCCN1CCCC(=O)O
InChIInChI=1S/C15H20BrNO3/c1-20-14-7-6-11(16)10-12(14)13-4-2-8-17(13)9-3-5-15(18)19/h6-7,10,13H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyJTHZVPDBPWBBEI-UHFFFAOYSA-N
XLogP3.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile
CID 95277143
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 56822662
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-2-amine
CID 120848150
4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124564407
N-(4-bromo-2-fluorophenyl)-3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
CID 55482757
4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
CID 119134501
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 60618818
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one
CID 60618941
[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119765016
N-[3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 94795561
3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid
CID 125146594
4-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
CID 124607931

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid (CID 119135164) is 4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid is COc1ccc(Br)cc1C1CCCN1CCCC(=O)O.
What is the InChIKey of 4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is JTHZVPDBPWBBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-20-14-7-6-11(16)10-12(14)13-4-2-8-17(13)9-3-5-15(18)19/h6-7,10,13H,2-5,8-9H2,1H3,(H,18,19).
What are the key properties of 4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid?
4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 119135164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).