[(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate

C12H13F2NO3 — CID 68569251

IUPAC[(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate
SMILESO=C(O)O[C@H]1C[C@H](Cc2cc(F)ccc2F)CN1
InChIInChI=1S/C12H13F2NO3/c13-9-1-2-10(14)8(5-9)3-7-4-11(15-6-7)18-12(16)17/h1-2,5,7,11,15H,3-4,6H2,(H,16,17)/t7-,11-/m0/s1
InChIKeyRZHSEWPSCNWKGC-CPCISQLKSA-N
MW257.24 g/mol
LogP2.14
Rot. Bonds3

About [(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate

[(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate (PubChem CID 68569251) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is [(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate
PubChem CID68569251
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name[(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate
SMILESO=C(O)O[C@H]1C[C@H](Cc2cc(F)ccc2F)CN1
InChIInChI=1S/C12H13F2NO3/c13-9-1-2-10(14)8(5-9)3-7-4-11(15-6-7)18-12(16)17/h1-2,5,7,11,15H,3-4,6H2,(H,16,17)/t7-,11-/m0/s1
InChIKeyRZHSEWPSCNWKGC-CPCISQLKSA-N
XLogP2.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate?
The IUPAC name of [(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate (CID 68569251) is [(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate?
The canonical SMILES for [(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate is O=C(O)O[C@H]1C[C@H](Cc2cc(F)ccc2F)CN1.
What is the InChIKey of [(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate?
The InChIKey is RZHSEWPSCNWKGC-CPCISQLKSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-9-1-2-10(14)8(5-9)3-7-4-11(15-6-7)18-12(16)17/h1-2,5,7,11,15H,3-4,6H2,(H,16,17)/t7-,11-/m0/s1.
What are the key properties of [(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate?
[(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 257.24 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 68569251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).