methyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate

C12H15NO3 — CID 173061877

IUPACmethyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate
SMILESCOC(=O)O[C@H]1NCC[C@@H]1c1ccccc1
InChIInChI=1S/C12H15NO3/c1-15-12(14)16-11-10(7-8-13-11)9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11-/m1/s1
InChIKeyGCAZHTARXHJSSX-GHMZBOCLSA-N
MW221.26 g/mol
LogP1.87
Rot. Bonds2

About methyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate

methyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate (PubChem CID 173061877) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate.

Molecular Properties

Compound Namemethyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate
PubChem CID173061877
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate
SMILESCOC(=O)O[C@H]1NCC[C@@H]1c1ccccc1
InChIInChI=1S/C12H15NO3/c1-15-12(14)16-11-10(7-8-13-11)9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11-/m1/s1
InChIKeyGCAZHTARXHJSSX-GHMZBOCLSA-N
XLogP1.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate
CID 68569251
[(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate
CID 68569530
[(2S,4S)-4-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl] hydrogen carbonate
CID 68570359
(4,4-Difluoro-3-phenylpyrrolidin-2-yl) acetate
CID 123223931
butyl [(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate
CID 174777421
Butyl [4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate
CID 174777423
3-(4-Fluorophenyl)-2-hexoxypyrrolidine
CID 174777456
[4-(4-Fluorophenyl)-5-hexoxypyrrolidin-2-yl] 2,2-dimethylpropanoate
CID 175294026
butyl [(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl] carbonate
CID 125470495
3-(2-Methyl-1,3-dioxolan-2-yl)-3-phenylpropan-1-amine
CID 11160361
Benzyl pyrrolidin-2-yl carbonate
CID 22078377
1,1-dimethoxy-N-methyl-2-phenylethanamine
CID 54389274

Frequently Asked Questions

What is the IUPAC name of methyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate?
The IUPAC name of methyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate (CID 173061877) is methyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate.
What is the SMILES notation for methyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate?
The canonical SMILES for methyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate is COC(=O)O[C@H]1NCC[C@@H]1c1ccccc1.
What is the InChIKey of methyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate?
The InChIKey is GCAZHTARXHJSSX-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-12(14)16-11-10(7-8-13-11)9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11-/m1/s1.
What are the key properties of methyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate?
methyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate has a molecular weight of 221.26 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate is sourced from PubChem (CID 173061877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).