2-[(3R,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]acetic acid

C9H14F3NO3 — CID 129498798

IUPAC2-[(3R,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]acetic acid
SMILESCOC[C@H]1CN(CC(=O)O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-16-5-6-2-13(4-8(14)15)3-7(6)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15)/t6-,7+/m1/s1
InChIKeyIQQJVMXWYNRLHA-RQJHMYQMSA-N
MW241.21 g/mol
LogP0.83
Rot. Bonds4

About 2-[(3R,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]acetic acid

2-[(3R,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]acetic acid (PubChem CID 129498798) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]acetic acid
PubChem CID129498798
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2-[(3R,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]acetic acid
SMILESCOC[C@H]1CN(CC(=O)O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-16-5-6-2-13(4-8(14)15)3-7(6)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15)/t6-,7+/m1/s1
InChIKeyIQQJVMXWYNRLHA-RQJHMYQMSA-N
XLogP0.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]acetic acid (CID 129498798) is 2-[(3R,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]acetic acid is COC[C@H]1CN(CC(=O)O)C[C@@H]1C(F)(F)F.
What is the InChIKey of 2-[(3R,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]acetic acid?
The InChIKey is IQQJVMXWYNRLHA-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-16-5-6-2-13(4-8(14)15)3-7(6)9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15)/t6-,7+/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]acetic acid?
2-[(3R,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 241.21 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 129498798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).