methyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate

C14H16F3NO3 — CID 67085769

IUPACmethyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate
SMILESCOC(=O)CC1CC(C(F)(F)F)CN1c1ccc(O)cc1
InChIInChI=1S/C14H16F3NO3/c1-21-13(20)7-11-6-9(14(15,16)17)8-18(11)10-2-4-12(19)5-3-10/h2-5,9,11,19H,6-8H2,1H3
InChIKeyKYFNFLCBVZISLV-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.71
Rot. Bonds3

About methyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate

methyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate (PubChem CID 67085769) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is methyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate
PubChem CID67085769
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Namemethyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate
SMILESCOC(=O)CC1CC(C(F)(F)F)CN1c1ccc(O)cc1
InChIInChI=1S/C14H16F3NO3/c1-21-13(20)7-11-6-9(14(15,16)17)8-18(11)10-2-4-12(19)5-3-10/h2-5,9,11,19H,6-8H2,1H3
InChIKeyKYFNFLCBVZISLV-UHFFFAOYSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate (CID 67085769) is methyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate is COC(=O)CC1CC(C(F)(F)F)CN1c1ccc(O)cc1.
What is the InChIKey of methyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate?
The InChIKey is KYFNFLCBVZISLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-21-13(20)7-11-6-9(14(15,16)17)8-18(11)10-2-4-12(19)5-3-10/h2-5,9,11,19H,6-8H2,1H3.
What are the key properties of methyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate?
methyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate has a molecular weight of 303.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate is sourced from PubChem (CID 67085769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).