[(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate

C12H14FNO3 — CID 68569530

IUPAC[(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate
SMILESO=C(O)O[C@H]1C[C@H](Cc2cccc(F)c2)CN1
InChIInChI=1S/C12H14FNO3/c13-10-3-1-2-8(5-10)4-9-6-11(14-7-9)17-12(15)16/h1-3,5,9,11,14H,4,6-7H2,(H,15,16)/t9-,11-/m0/s1
InChIKeyZVQGUWUYKKCZIT-ONGXEEELSA-N
MW239.25 g/mol
LogP2.00
Rot. Bonds3

About [(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate

[(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate (PubChem CID 68569530) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is [(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate
PubChem CID68569530
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name[(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate
SMILESO=C(O)O[C@H]1C[C@H](Cc2cccc(F)c2)CN1
InChIInChI=1S/C12H14FNO3/c13-10-3-1-2-8(5-10)4-9-6-11(14-7-9)17-12(15)16/h1-3,5,9,11,14H,4,6-7H2,(H,15,16)/t9-,11-/m0/s1
InChIKeyZVQGUWUYKKCZIT-ONGXEEELSA-N
XLogP2.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate?
The IUPAC name of [(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate (CID 68569530) is [(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate?
The canonical SMILES for [(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate is O=C(O)O[C@H]1C[C@H](Cc2cccc(F)c2)CN1.
What is the InChIKey of [(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate?
The InChIKey is ZVQGUWUYKKCZIT-ONGXEEELSA-N. The full InChI is InChI=1S/C12H14FNO3/c13-10-3-1-2-8(5-10)4-9-6-11(14-7-9)17-12(15)16/h1-3,5,9,11,14H,4,6-7H2,(H,15,16)/t9-,11-/m0/s1.
What are the key properties of [(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate?
[(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 239.25 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 68569530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).