1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid

C17H20FNO4 — CID 166307664

IUPAC1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid
SMILESCOc1c(F)cccc1C1CCN(C(=O)C2(C(=O)O)CC2C)C1
InChIInChI=1S/C17H20FNO4/c1-10-8-17(10,16(21)22)15(20)19-7-6-11(9-19)12-4-3-5-13(18)14(12)23-2/h3-5,10-11H,6-9H2,1-2H3,(H,21,22)
InChIKeyRPLHRDIIWAFYLM-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.26
Rot. Bonds4

About 1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid

1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid (PubChem CID 166307664) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid
PubChem CID166307664
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Name1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid
SMILESCOc1c(F)cccc1C1CCN(C(=O)C2(C(=O)O)CC2C)C1
InChIInChI=1S/C17H20FNO4/c1-10-8-17(10,16(21)22)15(20)19-7-6-11(9-19)12-4-3-5-13(18)14(12)23-2/h3-5,10-11H,6-9H2,1-2H3,(H,21,22)
InChIKeyRPLHRDIIWAFYLM-UHFFFAOYSA-N
XLogP2.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
CID 95722755
4-(3-fluoro-2-methoxyphenyl)-1-methylpiperidine
CID 58103915
2-(2,4-difluorophenoxy)-1-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 72912911
1-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 97131804
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420
4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
CID 95725573
(1-hydroxycyclopentyl)-[3-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 111437303
3-cyclopropyl-2-methoxybenzoic acid
CID 69106312
[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(1H-imidazol-5-yl)methanone
CID 90650929
N-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 72837983
3-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
CID 172666521
bis[4-(2-fluorophenyl)piperidin-1-yl]methanone
CID 174617068

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid (CID 166307664) is 1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid is COc1c(F)cccc1C1CCN(C(=O)C2(C(=O)O)CC2C)C1.
What is the InChIKey of 1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid?
The InChIKey is RPLHRDIIWAFYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-10-8-17(10,16(21)22)15(20)19-7-6-11(9-19)12-4-3-5-13(18)14(12)23-2/h3-5,10-11H,6-9H2,1-2H3,(H,21,22).
What are the key properties of 1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid?
1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid has a molecular weight of 321.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 166307664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).