tert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C19H24F6N2O3 — CID 86588701

IUPACtert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COC(c1cccc(N)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H24F6N2O3/c1-16(2,3)30-15(28)27-9-5-8-14(27)11-29-17(18(20,21)22,19(23,24)25)12-6-4-7-13(26)10-12/h4,6-7,10,14H,5,8-9,11,26H2,1-3H3
InChIKeyLQHKTXTXIKKEBW-UHFFFAOYSA-N
MW442.40 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 86588701) has the molecular formula C19H24F6N2O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID86588701
Molecular FormulaC19H24F6N2O3
Molecular Weight442.40 g/mol
Exact Mass442.17
IUPAC Nametert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COC(c1cccc(N)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H24F6N2O3/c1-16(2,3)30-15(28)27-9-5-8-14(27)11-29-17(18(20,21)22,19(23,24)25)12-6-4-7-13(26)10-12/h4,6-7,10,14H,5,8-9,11,26H2,1-3H3
InChIKeyLQHKTXTXIKKEBW-UHFFFAOYSA-N
XLogP5.00
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69019989
tert-butyl (2S)-2-[(4-amino-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 59204984
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl 2-(trifluoromethoxymethyl)piperidine-1-carboxylate
CID 54772419
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl 2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848237
tert-butyl (2R)-2-[(6-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 86329405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 86588701) is tert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COC(c1cccc(N)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is LQHKTXTXIKKEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F6N2O3/c1-16(2,3)30-15(28)27-9-5-8-14(27)11-29-17(18(20,21)22,19(23,24)25)12-6-4-7-13(26)10-12/h4,6-7,10,14H,5,8-9,11,26H2,1-3H3.
What are the key properties of tert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 442.40 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86588701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).