2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid

C14H16F3NO3 — CID 97074078

IUPAC2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCN(Cc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)21-12-3-1-10(2-4-12)8-18-6-5-11(9-18)7-13(19)20/h1-4,11H,5-9H2,(H,19,20)/t11-/m1/s1
InChIKeyJRXGIULBKKIIKM-LLVKDONJSA-N
MW303.28 g/mol
LogP2.88
Rot. Bonds5

About 2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid

2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid (PubChem CID 97074078) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
PubChem CID97074078
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCN(Cc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)21-12-3-1-10(2-4-12)8-18-6-5-11(9-18)7-13(19)20/h1-4,11H,5-9H2,(H,19,20)/t11-/m1/s1
InChIKeyJRXGIULBKKIIKM-LLVKDONJSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 80691866
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid
CID 61372500
2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid
CID 129488958
(3S)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-ol
CID 26458695
2-methoxy-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
CID 177337432
4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 114682246
2-[1-[(4-methoxycarbonylphenyl)methyl]piperidin-3-yl]acetic acid
CID 65060247
1-[[4-(trifluoromethoxy)phenyl]methyl]azetidin-3-ol
CID 55169790
methyl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980671
3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927636
N-(5-amino-1,3,4-thiadiazol-2-yl)-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]acetamide
CID 177337343

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid (CID 97074078) is 2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid is O=C(O)C[C@H]1CCN(Cc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is JRXGIULBKKIIKM-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16F3NO3/c15-14(16,17)21-12-3-1-10(2-4-12)8-18-6-5-11(9-18)7-13(19)20/h1-4,11H,5-9H2,(H,19,20)/t11-/m1/s1.
What are the key properties of 2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid?
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 303.28 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 97074078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).