propyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

C16H20F4N2O4 — CID 166305226

IUPACpropyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCOC(=O)N1C[C@@H](N)[C@H](c2ccccc2F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19FN2O2.C2HF3O2/c1-2-7-19-14(18)17-8-11(13(16)9-17)10-5-3-4-6-12(10)15;3-2(4,5)1(6)7/h3-6,11,13H,2,7-9,16H2,1H3;(H,6,7)/t11-,13+;/m0./s1
InChIKeyHOBZZTMVCHPSPM-STEACBGWSA-N
MW380.34 g/mol
LogP2.73
Rot. Bonds3

About propyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

propyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 166305226) has the molecular formula C16H20F4N2O4 and a molecular weight of 380.34 g/mol. Its IUPAC name is propyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepropyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID166305226
Molecular FormulaC16H20F4N2O4
Molecular Weight380.34 g/mol
Exact Mass380.14
IUPAC Namepropyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCOC(=O)N1C[C@@H](N)[C@H](c2ccccc2F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19FN2O2.C2HF3O2/c1-2-7-19-14(18)17-8-11(13(16)9-17)10-5-3-4-6-12(10)15;3-2(4,5)1(6)7/h3-6,11,13H,2,7-9,16H2,1H3;(H,6,7)/t11-,13+;/m0./s1
InChIKeyHOBZZTMVCHPSPM-STEACBGWSA-N
XLogP2.73
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of propyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 166305226) is propyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for propyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for propyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is CCCOC(=O)N1C[C@@H](N)[C@H](c2ccccc2F)C1.O=C(O)C(F)(F)F.
What is the InChIKey of propyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is HOBZZTMVCHPSPM-STEACBGWSA-N. The full InChI is InChI=1S/C14H19FN2O2.C2HF3O2/c1-2-7-19-14(18)17-8-11(13(16)9-17)10-5-3-4-6-12(10)15;3-2(4,5)1(6)7/h3-6,11,13H,2,7-9,16H2,1H3;(H,6,7)/t11-,13+;/m0./s1.
What are the key properties of propyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
propyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 380.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166305226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).