2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid

C16H20FNO2 — CID 117444334

IUPAC2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc(CN3CCCC3)c(F)c2)CC1
InChIInChI=1S/C16H20FNO2/c17-14-9-13(16(5-6-16)10-15(19)20)4-3-12(14)11-18-7-1-2-8-18/h3-4,9H,1-2,5-8,10-11H2,(H,19,20)
InChIKeyBJDSAPAYHPJKKH-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.93
Rot. Bonds5

About 2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid

2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid (PubChem CID 117444334) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid
PubChem CID117444334
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc(CN3CCCC3)c(F)c2)CC1
InChIInChI=1S/C16H20FNO2/c17-14-9-13(16(5-6-16)10-15(19)20)4-3-12(14)11-18-7-1-2-8-18/h3-4,9H,1-2,5-8,10-11H2,(H,19,20)
InChIKeyBJDSAPAYHPJKKH-UHFFFAOYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid
CID 117444331
3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid
CID 141170402
3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
CID 123710256
2-[1-(3-chloro-4-fluorophenyl)cyclopropyl]acetic acid
CID 82391155
[1-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]cyclopropyl]methanamine
CID 117415603
1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine
CID 117465961
2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid
CID 84813903
5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid
CID 117393385
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098
2-[1-[4-(piperazin-1-ylmethyl)phenyl]cyclopropyl]acetic acid
CID 117438634
3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol
CID 91656590
[1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91767002

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid (CID 117444334) is 2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid is O=C(O)CC1(c2ccc(CN3CCCC3)c(F)c2)CC1.
What is the InChIKey of 2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid?
The InChIKey is BJDSAPAYHPJKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c17-14-9-13(16(5-6-16)10-15(19)20)4-3-12(14)11-18-7-1-2-8-18/h3-4,9H,1-2,5-8,10-11H2,(H,19,20).
What are the key properties of 2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid?
2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid has a molecular weight of 277.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 117444334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).