tert-butyl 2-methylidene-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate

C17H20F3NO3 — CID 151750721

IUPACtert-butyl 2-methylidene-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate
SMILESC=C1CC(OCc2cc(F)c(F)c(F)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20F3NO3/c1-10-5-12(8-21(10)16(22)24-17(2,3)4)23-9-11-6-13(18)15(20)14(19)7-11/h6-7,12H,1,5,8-9H2,2-4H3
InChIKeyROMDPNZSYBLIEN-UHFFFAOYSA-N
MW343.35 g/mol
LogP4.14
Rot. Bonds3

About tert-butyl 2-methylidene-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate

tert-butyl 2-methylidene-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate (PubChem CID 151750721) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is tert-butyl 2-methylidene-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylidene-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate
PubChem CID151750721
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Nametert-butyl 2-methylidene-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate
SMILESC=C1CC(OCc2cc(F)c(F)c(F)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20F3NO3/c1-10-5-12(8-21(10)16(22)24-17(2,3)4)23-9-11-6-13(18)15(20)14(19)7-11/h6-7,12H,1,5,8-9H2,2-4H3
InChIKeyROMDPNZSYBLIEN-UHFFFAOYSA-N
XLogP4.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 140728387
5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine
CID 159466166
(2R,4S)-4-[(4-fluorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176761437
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638370
tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 134373620
tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
CID 91666765
tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941383
tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 21350374
tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 156637438
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate
CID 122199847
tert-butyl 2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-8-carboxylate
CID 25209175

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylidene-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methylidene-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate (CID 151750721) is tert-butyl 2-methylidene-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methylidene-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methylidene-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate is C=C1CC(OCc2cc(F)c(F)c(F)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methylidene-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate?
The InChIKey is ROMDPNZSYBLIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-10-5-12(8-21(10)16(22)24-17(2,3)4)23-9-11-6-13(18)15(20)14(19)7-11/h6-7,12H,1,5,8-9H2,2-4H3.
What are the key properties of tert-butyl 2-methylidene-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate?
tert-butyl 2-methylidene-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate has a molecular weight of 343.35 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylidene-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 151750721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).