2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid

C14H16F3NO3 — CID 61372500

IUPAC2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)21-12-5-3-10(4-6-12)9-18-7-1-2-11(18)8-13(19)20/h3-6,11H,1-2,7-9H2,(H,19,20)
InChIKeyXHPOARLBUKFSOF-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.02
Rot. Bonds5

About 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid

2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid (PubChem CID 61372500) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid
PubChem CID61372500
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)21-12-5-3-10(4-6-12)9-18-7-1-2-11(18)8-13(19)20/h3-6,11H,1-2,7-9H2,(H,19,20)
InChIKeyXHPOARLBUKFSOF-UHFFFAOYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119927174
2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899816
2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899444
2-[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61370725
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
CID 97074078
2-tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 67953462
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 79370569
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]propan-2-one
CID 79547050
2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61369953
2-[1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 65067754
2-[(2S)-1-benzylazetidin-2-yl]acetic acid
CID 118703240
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 114866950

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid (CID 61372500) is 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is XHPOARLBUKFSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c15-14(16,17)21-12-5-3-10(4-6-12)9-18-7-1-2-11(18)8-13(19)20/h3-6,11H,1-2,7-9H2,(H,19,20).
What are the key properties of 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid?
2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 303.28 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61372500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).