butyl (3S)-3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate

C19H27F3N2O3 — CID 67814060

IUPACbutyl (3S)-3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC[C@H]([C@@H](CNC)Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H27F3N2O3/c1-3-4-11-26-18(25)24-10-9-14(13-24)17(12-23-2)27-16-7-5-15(6-8-16)19(20,21)22/h5-8,14,17,23H,3-4,9-13H2,1-2H3/t14-,17+/m0/s1
InChIKeyPXHIMKCAWTWHCG-WMLDXEAASA-N
MW388.43 g/mol
LogP3.93
Rot. Bonds8

About butyl (3S)-3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate

butyl (3S)-3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate (PubChem CID 67814060) has the molecular formula C19H27F3N2O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is butyl (3S)-3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (3S)-3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate
PubChem CID67814060
Molecular FormulaC19H27F3N2O3
Molecular Weight388.43 g/mol
Exact Mass388.20
IUPAC Namebutyl (3S)-3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC[C@H]([C@@H](CNC)Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H27F3N2O3/c1-3-4-11-26-18(25)24-10-9-14(13-24)17(12-23-2)27-16-7-5-15(6-8-16)19(20,21)22/h5-8,14,17,23H,3-4,9-13H2,1-2H3/t14-,17+/m0/s1
InChIKeyPXHIMKCAWTWHCG-WMLDXEAASA-N
XLogP3.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (3S)-3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of butyl (3S)-3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate (CID 67814060) is butyl (3S)-3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (3S)-3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl (3S)-3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate is CCCCOC(=O)N1CC[C@H]([C@@H](CNC)Oc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of butyl (3S)-3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is PXHIMKCAWTWHCG-WMLDXEAASA-N. The full InChI is InChI=1S/C19H27F3N2O3/c1-3-4-11-26-18(25)24-10-9-14(13-24)17(12-23-2)27-16-7-5-15(6-8-16)19(20,21)22/h5-8,14,17,23H,3-4,9-13H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of butyl (3S)-3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate?
butyl (3S)-3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S)-3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67814060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).