methyl (2S)-1-[1-(3-fluorophenyl)ethylamino]pyrrolidine-2-carboxylate

C14H19FN2O2 — CID 147493431

IUPACmethyl (2S)-1-[1-(3-fluorophenyl)ethylamino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1NC(C)c1cccc(F)c1
InChIInChI=1S/C14H19FN2O2/c1-10(11-5-3-6-12(15)9-11)16-17-8-4-7-13(17)14(18)19-2/h3,5-6,9-10,13,16H,4,7-8H2,1-2H3/t10?,13-/m0/s1
InChIKeyFFZBRACHAMBETG-HQVZTVAUSA-N
MW266.32 g/mol
LogP2.03
Rot. Bonds4

About methyl (2S)-1-[1-(3-fluorophenyl)ethylamino]pyrrolidine-2-carboxylate

methyl (2S)-1-[1-(3-fluorophenyl)ethylamino]pyrrolidine-2-carboxylate (PubChem CID 147493431) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl (2S)-1-[1-(3-fluorophenyl)ethylamino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[1-(3-fluorophenyl)ethylamino]pyrrolidine-2-carboxylate
PubChem CID147493431
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Namemethyl (2S)-1-[1-(3-fluorophenyl)ethylamino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1NC(C)c1cccc(F)c1
InChIInChI=1S/C14H19FN2O2/c1-10(11-5-3-6-12(15)9-11)16-17-8-4-7-13(17)14(18)19-2/h3,5-6,9-10,13,16H,4,7-8H2,1-2H3/t10?,13-/m0/s1
InChIKeyFFZBRACHAMBETG-HQVZTVAUSA-N
XLogP2.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[1-(3-fluorophenyl)ethylamino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[1-(3-fluorophenyl)ethylamino]pyrrolidine-2-carboxylate (CID 147493431) is methyl (2S)-1-[1-(3-fluorophenyl)ethylamino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[1-(3-fluorophenyl)ethylamino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[1-(3-fluorophenyl)ethylamino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1NC(C)c1cccc(F)c1.
What is the InChIKey of methyl (2S)-1-[1-(3-fluorophenyl)ethylamino]pyrrolidine-2-carboxylate?
The InChIKey is FFZBRACHAMBETG-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-10(11-5-3-6-12(15)9-11)16-17-8-4-7-13(17)14(18)19-2/h3,5-6,9-10,13,16H,4,7-8H2,1-2H3/t10?,13-/m0/s1.
What are the key properties of methyl (2S)-1-[1-(3-fluorophenyl)ethylamino]pyrrolidine-2-carboxylate?
methyl (2S)-1-[1-(3-fluorophenyl)ethylamino]pyrrolidine-2-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[1-(3-fluorophenyl)ethylamino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 147493431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).