2-[(3S)-3-ethoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid

C9H14F3NO3 — CID 129497204

IUPAC2-[(3S)-3-ethoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid
SMILESCCO[C@@]1(C(F)(F)F)CCN(CC(=O)O)C1
InChIInChI=1S/C9H14F3NO3/c1-2-16-8(9(10,11)12)3-4-13(6-8)5-7(14)15/h2-6H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyGDVDBYYRWAUINN-QMMMGPOBSA-N
MW241.21 g/mol
LogP1.11
Rot. Bonds4

About 2-[(3S)-3-ethoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid

2-[(3S)-3-ethoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid (PubChem CID 129497204) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2-[(3S)-3-ethoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-ethoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid
PubChem CID129497204
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2-[(3S)-3-ethoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid
SMILESCCO[C@@]1(C(F)(F)F)CCN(CC(=O)O)C1
InChIInChI=1S/C9H14F3NO3/c1-2-16-8(9(10,11)12)3-4-13(6-8)5-7(14)15/h2-6H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyGDVDBYYRWAUINN-QMMMGPOBSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-3-ethoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid
CID 129497203
1-ethoxy-1-(trifluoromethyl)cyclopentane
CID 164600656
2-[4-(ethoxymethyl)-4-methylpiperidin-1-yl]acetic acid
CID 121203132
2-(3-ethoxy-1-ethylpyrrolidin-3-yl)acetic acid
CID 105453579
1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-2-one
CID 126978498
3-ethoxy-1-ethylpyrrolidine-3-carboxylic acid
CID 105442578
2-(2-tert-butyl-2,8-diazaspiro[4.5]decan-8-yl)acetic acid
CID 138746899
2-(2-amino-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid
CID 163812899
N-(2,3-dichlorophenyl)-2-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetamide
CID 172904027
tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 166517158
2-[4-(methoxymethyl)-4-methylpiperidin-1-yl]acetic acid
CID 121203104
1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709828

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-ethoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-ethoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid (CID 129497204) is 2-[(3S)-3-ethoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-ethoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-ethoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid is CCO[C@@]1(C(F)(F)F)CCN(CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-3-ethoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid?
The InChIKey is GDVDBYYRWAUINN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-2-16-8(9(10,11)12)3-4-13(6-8)5-7(14)15/h2-6H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of 2-[(3S)-3-ethoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid?
2-[(3S)-3-ethoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 241.21 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-ethoxy-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 129497204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).