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

C14H18FNO3 — CID 102785527

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CN2CCC(C)C2C(=O)O)cc1F
InChIInChI=1S/C14H18FNO3/c1-9-5-6-16(13(9)14(17)18)8-10-3-4-12(19-2)11(15)7-10/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyNRBZWSQVHIMKNB-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.13
Rot. Bonds4

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

1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102785527) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102785527
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CN2CCC(C)C2C(=O)O)cc1F
InChIInChI=1S/C14H18FNO3/c1-9-5-6-16(13(9)14(17)18)8-10-3-4-12(19-2)11(15)7-10/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyNRBZWSQVHIMKNB-UHFFFAOYSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784330
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784435
1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102787029
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxopyrrolidine-2-carboxylic acid
CID 82122955
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786589
1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072245
1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102787496
1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786063
1-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072262
1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95335027
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102785527) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid is COc1ccc(CN2CCC(C)C2C(=O)O)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is NRBZWSQVHIMKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9-5-6-16(13(9)14(17)18)8-10-3-4-12(19-2)11(15)7-10/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 267.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102785527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).