(E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid

C15H18FNO2 — CID 109375318

IUPAC(E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CCN(Cc2ccc(/C=C/C(=O)O)cc2F)C1
InChIInChI=1S/C15H18FNO2/c1-11-6-7-17(9-11)10-13-4-2-12(8-14(13)16)3-5-15(18)19/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,19)/b5-3+
InChIKeyPEFFXJPTNOYUQG-HWKANZROSA-N
MW263.31 g/mol
LogP2.77
Rot. Bonds4

About (E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 109375318) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID109375318
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name(E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CCN(Cc2ccc(/C=C/C(=O)O)cc2F)C1
InChIInChI=1S/C15H18FNO2/c1-11-6-7-17(9-11)10-13-4-2-12(8-14(13)16)3-5-15(18)19/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,19)/b5-3+
InChIKeyPEFFXJPTNOYUQG-HWKANZROSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.77
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

3-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76909521
3-[3-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908251
3-[3-fluoro-4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909489
(E)-3-[3-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 102964669
3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76936253
3-[3-fluoro-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77052046
3-[3-fluoro-4-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
CID 76979620
3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76987289
[[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532134
(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375484
3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 77077286
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 109375318) is (E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid is CC1CCN(Cc2ccc(/C=C/C(=O)O)cc2F)C1.
What is the InChIKey of (E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is PEFFXJPTNOYUQG-HWKANZROSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-11-6-7-17(9-11)10-13-4-2-12(8-14(13)16)3-5-15(18)19/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,19)/b5-3+.
What are the key properties of (E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 263.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).