3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid

C16H18FNO2 — CID 142779564

IUPAC3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=C(c2ccc(CN3CCCC3)c(F)c2)C1
InChIInChI=1S/C16H18FNO2/c17-15-9-11(13-7-14(8-13)16(19)20)3-4-12(15)10-18-5-1-2-6-18/h3-4,7,9,14H,1-2,5-6,8,10H2,(H,19,20)
InChIKeyWAODMVFJHPCART-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.91
Rot. Bonds4

About 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid

3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid (PubChem CID 142779564) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid
PubChem CID142779564
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=C(c2ccc(CN3CCCC3)c(F)c2)C1
InChIInChI=1S/C16H18FNO2/c17-15-9-11(13-7-14(8-13)16(19)20)3-4-12(15)10-18-5-1-2-6-18/h3-4,7,9,14H,1-2,5-6,8,10H2,(H,19,20)
InChIKeyWAODMVFJHPCART-UHFFFAOYSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid
CID 141170402
1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 122040854
3-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117489575
1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4555188
2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405597
5-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402586
1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907180
1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid
CID 117444331
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098
2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid
CID 117444334
3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol
CID 91656590
3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
CID 123710256

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid?
The IUPAC name of 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid (CID 142779564) is 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid.
What is the SMILES notation for 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid?
The canonical SMILES for 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid is O=C(O)C1C=C(c2ccc(CN3CCCC3)c(F)c2)C1.
What is the InChIKey of 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid?
The InChIKey is WAODMVFJHPCART-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2/c17-15-9-11(13-7-14(8-13)16(19)20)3-4-12(15)10-18-5-1-2-6-18/h3-4,7,9,14H,1-2,5-6,8,10H2,(H,19,20).
What are the key properties of 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid?
3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid has a molecular weight of 275.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid is sourced from PubChem (CID 142779564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).