5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid

C13H16BrNO3 — CID 117499252

IUPAC5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCOCc1ccc(C2CC(C(=O)O)CN2)cc1Br
InChIInChI=1S/C13H16BrNO3/c1-18-7-9-3-2-8(4-11(9)14)12-5-10(6-15-12)13(16)17/h2-4,10,12,15H,5-7H2,1H3,(H,16,17)
InChIKeySYUVZYWDYPHQSU-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.33
Rot. Bonds4

About 5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid

5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117499252) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID117499252
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCOCc1ccc(C2CC(C(=O)O)CN2)cc1Br
InChIInChI=1S/C13H16BrNO3/c1-18-7-9-3-2-8(4-11(9)14)12-5-10(6-15-12)13(16)17/h2-4,10,12,15H,5-7H2,1H3,(H,16,17)
InChIKeySYUVZYWDYPHQSU-UHFFFAOYSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromo-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117464706
5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117430658
5-(4-bromophenyl)pyrrolidine-3-carboxylic acid
CID 82625541
5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117346736
5-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 117416959
5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine-3-carboxylic acid
CID 117473254
5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117412803
5-[2,3-difluoro-5-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117430653
5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid
CID 117470579
5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117381968
5-[4-(2-methoxy-2-methylpropyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117116969
5-(3-cyclopentyl-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117467617

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 117499252) is 5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid is COCc1ccc(C2CC(C(=O)O)CN2)cc1Br.
What is the InChIKey of 5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SYUVZYWDYPHQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-18-7-9-3-2-8(4-11(9)14)12-5-10(6-15-12)13(16)17/h2-4,10,12,15H,5-7H2,1H3,(H,16,17).
What are the key properties of 5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid?
5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 314.18 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117499252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).