ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate

C14H15ClF3NO3 — CID 19095602

IUPACethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C14H15ClF3NO3/c1-2-22-12(20)19-6-5-13(21,8-19)9-3-4-11(15)10(7-9)14(16,17)18/h3-4,7,21H,2,5-6,8H2,1H3
InChIKeyMZXGXGDCWUBBLY-UHFFFAOYSA-N
MW337.73 g/mol
LogP3.41
Rot. Bonds2

About ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate

ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 19095602) has the molecular formula C14H15ClF3NO3 and a molecular weight of 337.73 g/mol. Its IUPAC name is ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate
PubChem CID19095602
Molecular FormulaC14H15ClF3NO3
Molecular Weight337.73 g/mol
Exact Mass337.07
IUPAC Nameethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C14H15ClF3NO3/c1-2-22-12(20)19-6-5-13(21,8-19)9-3-4-11(15)10(7-9)14(16,17)18/h3-4,7,21H,2,5-6,8H2,1H3
InChIKeyMZXGXGDCWUBBLY-UHFFFAOYSA-N
XLogP3.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 90117
Tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 67402932
Tert-butyl 3-(3-chloro-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 67402987
Tert-butyl 3-(3-chloro-2-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 67404349
1-[4-[4-Chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone
CID 142080031
Methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 134990265
tert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 162413288
Ethyl 4-(4-chloro-3-(trifluoromethyl)phenyl)-4-hydroxypiperidine-1-carboxylate
CID 89106
3-[4-Chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 15124812
Ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 19095605
4-(4-Chloro-3-(trifluoromethyl)phenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 23149797
4-[2-Chloro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid
CID 23149871

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate (CID 19095602) is ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate is CCOC(=O)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is MZXGXGDCWUBBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO3/c1-2-22-12(20)19-6-5-13(21,8-19)9-3-4-11(15)10(7-9)14(16,17)18/h3-4,7,21H,2,5-6,8H2,1H3.
What are the key properties of ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate?
ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 337.73 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 19095602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).