1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate

C20H16F7NO3 — CID 140610447

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CC[C@@H](Oc2cccc(-c3ccc(F)cc3)c2)C1
InChIInChI=1S/C20H16F7NO3/c21-14-6-4-12(5-7-14)13-2-1-3-15(10-13)30-16-8-9-28(11-16)18(29)31-17(19(22,23)24)20(25,26)27/h1-7,10,16-17H,8-9,11H2/t16-/m1/s1
InChIKeyVRJSRZDQTSVYIK-MRXNPFEDSA-N
MW451.34 g/mol
LogP5.58
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 140610447) has the molecular formula C20H16F7NO3 and a molecular weight of 451.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID140610447
Molecular FormulaC20H16F7NO3
Molecular Weight451.34 g/mol
Exact Mass451.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CC[C@@H](Oc2cccc(-c3ccc(F)cc3)c2)C1
InChIInChI=1S/C20H16F7NO3/c21-14-6-4-12(5-7-14)13-2-1-3-15(10-13)30-16-8-9-28(11-16)18(29)31-17(19(22,23)24)20(25,26)27/h1-7,10,16-17H,8-9,11H2/t16-/m1/s1
InChIKeyVRJSRZDQTSVYIK-MRXNPFEDSA-N
XLogP5.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.34
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 54761719
propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate
CID 143981454
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 89480785
3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 89480712
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate
CID 123284912
tert-butyl 3-[3-(dimethylamino)phenoxy]pyrrolidine-1-carboxylate
CID 24902561
methyl 3-phenoxypyrrolidine-1-carboxylate
CID 58171478
2,2-dimethyl-1-[(3S)-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]propan-1-one
CID 156780383
2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone
CID 166407433
N-[4-[3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide
CID 154587112
(2R)-2-hydroxy-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
CID 70722941
pyridin-2-yl-[(3S)-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]methanone
CID 146461594

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate (CID 140610447) is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CC[C@@H](Oc2cccc(-c3ccc(F)cc3)c2)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is VRJSRZDQTSVYIK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16F7NO3/c21-14-6-4-12(5-7-14)13-2-1-3-15(10-13)30-16-8-9-28(11-16)18(29)31-17(19(22,23)24)20(25,26)27/h1-7,10,16-17H,8-9,11H2/t16-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 451.34 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140610447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).