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

C15H20FNO3 — CID 102786589

IUPAC1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)N2CCC(C)C2C(=O)O)cc1F
InChIInChI=1S/C15H20FNO3/c1-9-6-7-17(14(9)15(18)19)10(2)11-4-5-13(20-3)12(16)8-11/h4-5,8-10,14H,6-7H2,1-3H3,(H,18,19)
InChIKeyVPKZESWBKFMKIL-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.69
Rot. Bonds4

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

1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102786589) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102786589
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)N2CCC(C)C2C(=O)O)cc1F
InChIInChI=1S/C15H20FNO3/c1-9-6-7-17(14(9)15(18)19)10(2)11-4-5-13(20-3)12(16)8-11/h4-5,8-10,14H,6-7H2,1-3H3,(H,18,19)
InChIKeyVPKZESWBKFMKIL-UHFFFAOYSA-N
XLogP2.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838452
1-[1-(4-chlorophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786963
1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786474
1-[1-(2,6-difluorophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786586
1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79376854
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785527
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064604
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid
CID 65055581
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazine
CID 64979578
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methoxy-4-methylpiperidine-1-carboxamide
CID 119034624
3-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 102787172

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102786589) is 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid is COc1ccc(C(C)N2CCC(C)C2C(=O)O)cc1F.
What is the InChIKey of 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is VPKZESWBKFMKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-9-6-7-17(14(9)15(18)19)10(2)11-4-5-13(20-3)12(16)8-11/h4-5,8-10,14H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102786589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).