3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid

C15H17FN2O3 — CID 76910087

IUPAC3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
SMILESCNC(=O)C1CCCN1c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C15H17FN2O3/c1-17-15(21)13-3-2-8-18(13)12-6-4-10(9-11(12)16)5-7-14(19)20/h4-7,9,13H,2-3,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyLRHDOAROBNZXBV-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.64
Rot. Bonds4

About 3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid

3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 76910087) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
PubChem CID76910087
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
SMILESCNC(=O)C1CCCN1c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C15H17FN2O3/c1-17-15(21)13-3-2-8-18(13)12-6-4-10(9-11(12)16)5-7-14(19)20/h4-7,9,13H,2-3,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyLRHDOAROBNZXBV-UHFFFAOYSA-N
XLogP1.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-carbamoylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 76910209
3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 77077286
5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 55010109
(E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid
CID 109375835
1-(2-amino-4-fluoro-5-methylphenyl)-N-methylpyrrolidine-2-carboxamide
CID 103590158
3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
CID 76983668
1-(2,4-difluorophenyl)pyrrolidine-2-carboxylic acid
CID 82538014
3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77111264
1-(4-amino-2,6-difluorophenyl)-N-methylpyrrolidine-2-carboxamide
CID 54986454
4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid
CID 114845024
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
3-[3,5-difluoro-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76983560

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid (CID 76910087) is 3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid is CNC(=O)C1CCCN1c1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is LRHDOAROBNZXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-17-15(21)13-3-2-8-18(13)12-6-4-10(9-11(12)16)5-7-14(19)20/h4-7,9,13H,2-3,8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 292.31 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76910087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).