tert-butyl 3-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxypyrrolidine-1-carboxylate

C16H21ClFNO3 — CID 155382197

IUPACtert-butyl 3-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(Cl)ccc2F)C1O
InChIInChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(21)19-7-6-10(14(19)20)8-11-9-12(17)4-5-13(11)18/h4-5,9-10,14,20H,6-8H2,1-3H3
InChIKeyUCAZUKDWRZXLOC-UHFFFAOYSA-N
MW329.80 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl 3-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxypyrrolidine-1-carboxylate

tert-butyl 3-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxypyrrolidine-1-carboxylate (PubChem CID 155382197) has the molecular formula C16H21ClFNO3 and a molecular weight of 329.80 g/mol. Its IUPAC name is tert-butyl 3-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxypyrrolidine-1-carboxylate
PubChem CID155382197
Molecular FormulaC16H21ClFNO3
Molecular Weight329.80 g/mol
Exact Mass329.12
IUPAC Nametert-butyl 3-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(Cl)ccc2F)C1O
InChIInChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(21)19-7-6-10(14(19)20)8-11-9-12(17)4-5-13(11)18/h4-5,9-10,14,20H,6-8H2,1-3H3
InChIKeyUCAZUKDWRZXLOC-UHFFFAOYSA-N
XLogP3.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxypyrrolidine-1-carboxylate (CID 155382197) is tert-butyl 3-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cc(Cl)ccc2F)C1O.
What is the InChIKey of tert-butyl 3-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxypyrrolidine-1-carboxylate?
The InChIKey is UCAZUKDWRZXLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(21)19-7-6-10(14(19)20)8-11-9-12(17)4-5-13(11)18/h4-5,9-10,14,20H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxypyrrolidine-1-carboxylate?
tert-butyl 3-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxypyrrolidine-1-carboxylate has a molecular weight of 329.80 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 155382197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).