tert-butyl 3-(3-chloro-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate

C15H19ClFNO3 — CID 67402987

IUPACtert-butyl 3-(3-chloro-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H19ClFNO3/c1-14(2,3)21-13(19)18-7-6-15(20,9-18)10-4-5-12(17)11(16)8-10/h4-5,8,20H,6-7,9H2,1-3H3
InChIKeyLEFRLGCGFPVLHQ-UHFFFAOYSA-N
MW315.77 g/mol
LogP3.31
Rot. Bonds1

About tert-butyl 3-(3-chloro-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate

tert-butyl 3-(3-chloro-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 67402987) has the molecular formula C15H19ClFNO3 and a molecular weight of 315.77 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloro-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
PubChem CID67402987
Molecular FormulaC15H19ClFNO3
Molecular Weight315.77 g/mol
Exact Mass315.10
IUPAC Nametert-butyl 3-(3-chloro-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H19ClFNO3/c1-14(2,3)21-13(19)18-7-6-15(20,9-18)10-4-5-12(17)11(16)8-10/h4-5,8,20H,6-7,9H2,1-3H3
InChIKeyLEFRLGCGFPVLHQ-UHFFFAOYSA-N
XLogP3.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.77
LogP ≤ 53.31
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)-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-chloro-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate (CID 67402987) is tert-butyl 3-(3-chloro-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chloro-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chloro-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-(3-chloro-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is LEFRLGCGFPVLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO3/c1-14(2,3)21-13(19)18-7-6-15(20,9-18)10-4-5-12(17)11(16)8-10/h4-5,8,20H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-(3-chloro-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate?
tert-butyl 3-(3-chloro-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 315.77 g/mol, XLogP of 3.31, 1 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)-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 67402987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).