2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid

C14H18BrNO2 — CID 117017376

IUPAC2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
SMILESCC1(C)C(CC(=O)O)CCN1c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-14(2)10(8-13(17)18)6-7-16(14)12-5-3-4-11(15)9-12/h3-5,9-10H,6-8H2,1-2H3,(H,17,18)
InChIKeyJNMYYPIYZGSLMX-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.53
Rot. Bonds3

About 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid

2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid (PubChem CID 117017376) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
PubChem CID117017376
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
SMILESCC1(C)C(CC(=O)O)CCN1c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-14(2)10(8-13(17)18)6-7-16(14)12-5-3-4-11(15)9-12/h3-5,9-10H,6-8H2,1-2H3,(H,17,18)
InChIKeyJNMYYPIYZGSLMX-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-Bromophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2967780
2-[(3S)-1-(4-bromo-2,6-difluorophenyl)pyrrolidin-3-yl]acetic acid
CID 154016951
methyl (4S)-5-(3-bromo-2-fluoro-N-methylanilino)-4-methylpentanoate
CID 167677030
(2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbutanoic acid
CID 102401097
2-[1-[4-Bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid
CID 65978674
1-[5-Bromo-2-(trifluoromethyl)phenyl]-2-methylpyrrolidine-2-carboxylic acid
CID 107285539
2-[1-[5-Bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid
CID 107285573
3-[1-[5-Bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid
CID 107285629
1-[5-Bromo-2-(trifluoromethyl)phenyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 107285669
1-(3-Bromophenyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 115052467
1-(3-Bromophenyl)-3-fluoropiperidine-3-carboxylic acid
CID 115053466
1-(4-Bromophenyl)-4-fluoroazepane-4-carboxylic acid
CID 115055656

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid (CID 117017376) is 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid is CC1(C)C(CC(=O)O)CCN1c1cccc(Br)c1.
What is the InChIKey of 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid?
The InChIKey is JNMYYPIYZGSLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-14(2)10(8-13(17)18)6-7-16(14)12-5-3-4-11(15)9-12/h3-5,9-10H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid?
2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid has a molecular weight of 312.21 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 117017376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).