benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate

C23H25F3N2O4 — CID 87680496

IUPACbenzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
SMILESCC(C)(C)OC(=O)NC1CCN(c2c(F)cc(C(=O)OCc3ccccc3)c(F)c2F)C1
InChIInChI=1S/C23H25F3N2O4/c1-23(2,3)32-22(30)27-15-9-10-28(12-15)20-17(24)11-16(18(25)19(20)26)21(29)31-13-14-7-5-4-6-8-14/h4-8,11,15H,9-10,12-13H2,1-3H3,(H,27,30)
InChIKeyFJQGYMGBKNVVKA-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.56
Rot. Bonds5

About benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate

benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate (PubChem CID 87680496) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namebenzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
PubChem CID87680496
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Namebenzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
SMILESCC(C)(C)OC(=O)NC1CCN(c2c(F)cc(C(=O)OCc3ccccc3)c(F)c2F)C1
InChIInChI=1S/C23H25F3N2O4/c1-23(2,3)32-22(30)27-15-9-10-28(12-15)20-17(24)11-16(18(25)19(20)26)21(29)31-13-14-7-5-4-6-8-14/h4-8,11,15H,9-10,12-13H2,1-3H3,(H,27,30)
InChIKeyFJQGYMGBKNVVKA-UHFFFAOYSA-N
XLogP4.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 86607131
benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate
CID 10839748
tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylate;1-(2,2,2-trifluoroacetyl)piperidin-4-one
CID 162171155
ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 151847702
tert-butyl N-[(3S)-1-[2-fluoro-6-(hydroxymethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 174408764
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate
CID 11340122
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 174995005
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 76614972
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 142425798

Frequently Asked Questions

What is the IUPAC name of benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate?
The IUPAC name of benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate (CID 87680496) is benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate?
The canonical SMILES for benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate is CC(C)(C)OC(=O)NC1CCN(c2c(F)cc(C(=O)OCc3ccccc3)c(F)c2F)C1.
What is the InChIKey of benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate?
The InChIKey is FJQGYMGBKNVVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-23(2,3)32-22(30)27-15-9-10-28(12-15)20-17(24)11-16(18(25)19(20)26)21(29)31-13-14-7-5-4-6-8-14/h4-8,11,15H,9-10,12-13H2,1-3H3,(H,27,30).
What are the key properties of benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate?
benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate has a molecular weight of 450.46 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 87680496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).