3-[2-(2,2-dimethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid

C15H18FNO2 — CID 76987306

IUPAC3-[2-(2,2-dimethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
SMILESCC1(C)CCCN1c1ccc(F)cc1C=CC(=O)O
InChIInChI=1S/C15H18FNO2/c1-15(2)8-3-9-17(15)13-6-5-12(16)10-11(13)4-7-14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyKKGKLCKXTBKLFX-UHFFFAOYSA-N
MW263.31 g/mol
LogP3.30
Rot. Bonds3

About 3-[2-(2,2-dimethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid

3-[2-(2,2-dimethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 76987306) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(2,2-dimethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
PubChem CID76987306
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name3-[2-(2,2-dimethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
SMILESCC1(C)CCCN1c1ccc(F)cc1C=CC(=O)O
InChIInChI=1S/C15H18FNO2/c1-15(2)8-3-9-17(15)13-6-5-12(16)10-11(13)4-7-14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyKKGKLCKXTBKLFX-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
4-(2,3-Dihydro-indol-1-yl)-4-oxo-but-2-enoic acid
CID 726186
(2E)-3-(4-(2-oxopyrrolidin-1-yl)phenyl)prop-2-enoic acid
CID 10513684
4-(Dimethylamino)cinnamic acid
CID 73778
4-(2,3-Dihydro-indol-1-yl)-2-methyl-4-oxo-but-2-enoic acid
CID 744521
(Z)-4-(5-fluoroindolin-1-yl)-2-hydroxy-4-oxo-but-2-enoic acid
CID 54727746
2-(5-Fluoro-1-isobutyl-2-oxoindolin-3-ylidene)acetic acid
CID 46890002
p-(Dimethylamino)cinnamic acid
CID 1540638
(2Z)-4-(2,3-dihydro-1H-indol-1-yl)-4-oxobut-2-enoic acid
CID 1551352
4-(2,3-dihydro-1H-indol-1-yl)-2-methyl-4-oxo-2-butenoic acid
CID 1913412
(Z)-4-(5-fluoro-2-methylanilino)-4-oxobut-2-enoic acid
CID 5702467
2-Propenoic acid, 3-(2-(bis(2-chloroethyl)amino)phenyl)-
CID 5867142

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(2,2-dimethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid (CID 76987306) is 3-[2-(2,2-dimethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(2,2-dimethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(2,2-dimethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid is CC1(C)CCCN1c1ccc(F)cc1C=CC(=O)O.
What is the InChIKey of 3-[2-(2,2-dimethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is KKGKLCKXTBKLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-15(2)8-3-9-17(15)13-6-5-12(16)10-11(13)4-7-14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-(2,2-dimethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
3-[2-(2,2-dimethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 263.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76987306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).