tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate

C15H19ClFNO3 — CID 91365277

IUPACtert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2cccc(Cl)c2F)[C@@H]1O
InChIInChI=1S/C15H19ClFNO3/c1-15(2,3)21-14(20)18-8-7-10(13(18)19)9-5-4-6-11(16)12(9)17/h4-6,10,13,19H,7-8H2,1-3H3/t10-,13-/m0/s1
InChIKeyFUDKFNLAALXEEQ-GWCFXTLKSA-N
MW315.77 g/mol
LogP3.52
Rot. Bonds1

About tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate (PubChem CID 91365277) has the molecular formula C15H19ClFNO3 and a molecular weight of 315.77 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate
PubChem CID91365277
Molecular FormulaC15H19ClFNO3
Molecular Weight315.77 g/mol
Exact Mass315.10
IUPAC Nametert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2cccc(Cl)c2F)[C@@H]1O
InChIInChI=1S/C15H19ClFNO3/c1-15(2,3)21-14(20)18-8-7-10(13(18)19)9-5-4-6-11(16)12(9)17/h4-6,10,13,19H,7-8H2,1-3H3/t10-,13-/m0/s1
InChIKeyFUDKFNLAALXEEQ-GWCFXTLKSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate (CID 91365277) is tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2cccc(Cl)c2F)[C@@H]1O.
What is the InChIKey of tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate?
The InChIKey is FUDKFNLAALXEEQ-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H19ClFNO3/c1-15(2,3)21-14(20)18-8-7-10(13(18)19)9-5-4-6-11(16)12(9)17/h4-6,10,13,19H,7-8H2,1-3H3/t10-,13-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate has a molecular weight of 315.77 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 91365277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).