4-fluoro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine-2-carboxylic acid

C12H20FNO3 — CID 123759539

IUPAC4-fluoro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(OC(C)(C)C)N1CC(C)(F)CC1C(=O)O
InChIInChI=1S/C12H20FNO3/c1-8(17-11(2,3)4)14-7-12(5,13)6-9(14)10(15)16/h9H,1,6-7H2,2-5H3,(H,15,16)
InChIKeyQRXPKMOQRJEEEN-UHFFFAOYSA-N
MW245.29 g/mol
LogP2.16
Rot. Bonds3

About 4-fluoro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine-2-carboxylic acid

4-fluoro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 123759539) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is 4-fluoro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine-2-carboxylic acid
PubChem CID123759539
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name4-fluoro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(OC(C)(C)C)N1CC(C)(F)CC1C(=O)O
InChIInChI=1S/C12H20FNO3/c1-8(17-11(2,3)4)14-7-12(5,13)6-9(14)10(15)16/h9H,1,6-7H2,2-5H3,(H,15,16)
InChIKeyQRXPKMOQRJEEEN-UHFFFAOYSA-N
XLogP2.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126622881
(3S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 69045674
(2R,4S)-4-hydroxy-4-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166799437
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
CID 22235304
(2S,4R)-4-hydroxy-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154704903
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid
CID 175259856
(5R,8S)-10,10-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
CID 58363278
(2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126623127
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
2-O-benzyl 1-O-tert-butyl (4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
CID 126642822
(5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 91810342
tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158632210

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-fluoro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine-2-carboxylic acid (CID 123759539) is 4-fluoro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-fluoro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine-2-carboxylic acid is C=C(OC(C)(C)C)N1CC(C)(F)CC1C(=O)O.
What is the InChIKey of 4-fluoro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QRXPKMOQRJEEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-8(17-11(2,3)4)14-7-12(5,13)6-9(14)10(15)16/h9H,1,6-7H2,2-5H3,(H,15,16).
What are the key properties of 4-fluoro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine-2-carboxylic acid?
4-fluoro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 245.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123759539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).