tert-butyl 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-3-fluoropyrrolidine-1-carboxylate

C16H20ClF2NO3 — CID 71247082

IUPACtert-butyl 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H20ClF2NO3/c1-15(2,3)23-14(22)20-7-6-16(19,9-20)13(21)10-4-5-12(18)11(17)8-10/h4-5,8,13,21H,6-7,9H2,1-3H3
InChIKeyYEWNUTOWDIFEIZ-UHFFFAOYSA-N
MW347.79 g/mol
LogP3.86
Rot. Bonds2

About tert-butyl 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-3-fluoropyrrolidine-1-carboxylate

tert-butyl 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-3-fluoropyrrolidine-1-carboxylate (PubChem CID 71247082) has the molecular formula C16H20ClF2NO3 and a molecular weight of 347.79 g/mol. Its IUPAC name is tert-butyl 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-3-fluoropyrrolidine-1-carboxylate
PubChem CID71247082
Molecular FormulaC16H20ClF2NO3
Molecular Weight347.79 g/mol
Exact Mass347.11
IUPAC Nametert-butyl 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H20ClF2NO3/c1-15(2,3)23-14(22)20-7-6-16(19,9-20)13(21)10-4-5-12(18)11(17)8-10/h4-5,8,13,21H,6-7,9H2,1-3H3
InChIKeyYEWNUTOWDIFEIZ-UHFFFAOYSA-N
XLogP3.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.79
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-3-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-3-fluoropyrrolidine-1-carboxylate (CID 71247082) is tert-butyl 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-3-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-3-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-3-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(C(O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-3-fluoropyrrolidine-1-carboxylate?
The InChIKey is YEWNUTOWDIFEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF2NO3/c1-15(2,3)23-14(22)20-7-6-16(19,9-20)13(21)10-4-5-12(18)11(17)8-10/h4-5,8,13,21H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-3-fluoropyrrolidine-1-carboxylate?
tert-butyl 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-3-fluoropyrrolidine-1-carboxylate has a molecular weight of 347.79 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 71247082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).