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

C19H26ClF3N2O2 — CID 165366903

IUPACtert-butyl (2S)-2-[2-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CCNCc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H26ClF3N2O2/c1-18(2,3)27-17(26)25-10-4-5-14(25)8-9-24-12-13-6-7-15(16(20)11-13)19(21,22)23/h6-7,11,14,24H,4-5,8-10,12H2,1-3H3/t14-/m0/s1
InChIKeyQYZUEWWDVPZGAS-AWEZNQCLSA-N
MW406.88 g/mol
LogP5.24
Rot. Bonds5

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

tert-butyl (2S)-2-[2-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 165366903) has the molecular formula C19H26ClF3N2O2 and a molecular weight of 406.88 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidine-1-carboxylate
PubChem CID165366903
Molecular FormulaC19H26ClF3N2O2
Molecular Weight406.88 g/mol
Exact Mass406.16
IUPAC Nametert-butyl (2S)-2-[2-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CCNCc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H26ClF3N2O2/c1-18(2,3)27-17(26)25-10-4-5-14(25)8-9-24-12-13-6-7-15(16(20)11-13)19(21,22)23/h6-7,11,14,24H,4-5,8-10,12H2,1-3H3/t14-/m0/s1
InChIKeyQYZUEWWDVPZGAS-AWEZNQCLSA-N
XLogP5.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.88
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US10030020, Example 136
CID 132114793
US10030020, Example 183
CID 132114802
US10030020, Example 125
CID 132114828
tert-butyl N-[[4-[[(3-chlorophenyl)methylamino]methyl]phenyl]methyl]carbamate
CID 172438809
Tert-butyl 2-[(3-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 45839799
tert-Butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate
CID 72734227
Tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate
CID 122207166
(R)-tert-butyl 2-((2-chlorobenzyl)carbamoyl)pyrrolidine-1-carboxylate
CID 36762504
tert-Butyl 1-(2-chloro-6-fluorobenzyl)piperidin-4-ylcarbamate
CID 2796147
(3-methyloxetan-3-yl)methyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 6733814
tert-Butyl [(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate
CID 16680549
propan-2-yl (2R,4S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate
CID 57963369

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidine-1-carboxylate (CID 165366903) is tert-butyl (2S)-2-[2-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CCNCc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of tert-butyl (2S)-2-[2-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is QYZUEWWDVPZGAS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26ClF3N2O2/c1-18(2,3)27-17(26)25-10-4-5-14(25)8-9-24-12-13-6-7-15(16(20)11-13)19(21,22)23/h6-7,11,14,24H,4-5,8-10,12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 406.88 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 165366903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).