1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid

C14H18BrNO2 — CID 102786474

IUPAC1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(C)c2ccc(Br)cc2)C1C(=O)O
InChIInChI=1S/C14H18BrNO2/c1-9-7-8-16(13(9)14(17)18)10(2)11-3-5-12(15)6-4-11/h3-6,9-10,13H,7-8H2,1-2H3,(H,17,18)
InChIKeyBJIGQFSBXUDWCU-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.31
Rot. Bonds3

About 1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid

1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102786474) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102786474
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(C)c2ccc(Br)cc2)C1C(=O)O
InChIInChI=1S/C14H18BrNO2/c1-9-7-8-16(13(9)14(17)18)10(2)11-3-5-12(15)6-4-11/h3-6,9-10,13H,7-8H2,1-2H3,(H,17,18)
InChIKeyBJIGQFSBXUDWCU-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-chlorophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786963
3-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 102787172
1-[1-(2,6-difluorophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786586
1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102787115
ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 175772723
benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 77462570
1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775770
(2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid
CID 122513464
3-methyl-1-[1-(2-methylcyclopropyl)ethyl]pyrrolidine-2-carboxylic acid
CID 130646219
1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383647
3-methyl-1-(4-methylpentan-2-yl)pyrrolidine-2-carboxylic acid
CID 102787242
1-(1-cyclopentylethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102787164

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102786474) is 1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(C(C)c2ccc(Br)cc2)C1C(=O)O.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is BJIGQFSBXUDWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-7-8-16(13(9)14(17)18)10(2)11-3-5-12(15)6-4-11/h3-6,9-10,13H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 312.21 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102786474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).