tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate

C20H29F3N2O2 — CID 69146048

IUPACtert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
SMILESCCCN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29F3N2O2/c1-5-11-24(13-15-8-6-7-9-17(15)20(21,22)23)16-10-12-25(14-16)18(26)27-19(2,3)4/h6-9,16H,5,10-14H2,1-4H3/t16-/m0/s1
InChIKeyVGBUKSFEZSUFSM-INIZCTEOSA-N
MW386.46 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate (PubChem CID 69146048) has the molecular formula C20H29F3N2O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
PubChem CID69146048
Molecular FormulaC20H29F3N2O2
Molecular Weight386.46 g/mol
Exact Mass386.22
IUPAC Nametert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
SMILESCCCN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29F3N2O2/c1-5-11-24(13-15-8-6-7-9-17(15)20(21,22)23)16-10-12-25(14-16)18(26)27-19(2,3)4/h6-9,16H,5,10-14H2,1-4H3/t16-/m0/s1
InChIKeyVGBUKSFEZSUFSM-INIZCTEOSA-N
XLogP4.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 58646901
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
tert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 91298463
tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
CID 156543555
tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
CID 169320002
tert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate
CID 126846194
tert-butyl (3S,4R)-3-amino-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872209
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
tert-butyl 4-methyl-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-1-carboxylate
CID 22248290
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate (CID 69146048) is tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate is CCCN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is VGBUKSFEZSUFSM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29F3N2O2/c1-5-11-24(13-15-8-6-7-9-17(15)20(21,22)23)16-10-12-25(14-16)18(26)27-19(2,3)4/h6-9,16H,5,10-14H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 386.46 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69146048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).