benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate

C21H18ClF5N2O3 — CID 169083896

IUPACbenzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(F)C(NC(=O)C(F)(F)F)C1Cc1cccc(Cl)c1F
InChIInChI=1S/C21H18ClF5N2O3/c22-14-8-4-7-13(17(14)24)9-16-18(28-19(30)21(25,26)27)15(23)10-29(16)20(31)32-11-12-5-2-1-3-6-12/h1-8,15-16,18H,9-11H2,(H,28,30)
InChIKeyHVDHHDFSJCQLOJ-UHFFFAOYSA-N
MW476.83 g/mol
LogP4.43
Rot. Bonds5

About benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate

benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate (PubChem CID 169083896) has the molecular formula C21H18ClF5N2O3 and a molecular weight of 476.83 g/mol. Its IUPAC name is benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
PubChem CID169083896
Molecular FormulaC21H18ClF5N2O3
Molecular Weight476.83 g/mol
Exact Mass476.09
IUPAC Namebenzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(F)C(NC(=O)C(F)(F)F)C1Cc1cccc(Cl)c1F
InChIInChI=1S/C21H18ClF5N2O3/c22-14-8-4-7-13(17(14)24)9-16-18(28-19(30)21(25,26)27)15(23)10-29(16)20(31)32-11-12-5-2-1-3-6-12/h1-8,15-16,18H,9-11H2,(H,28,30)
InChIKeyHVDHHDFSJCQLOJ-UHFFFAOYSA-N
XLogP4.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.83
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate
CID 177365937
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate
CID 154617141
benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate
CID 154617356
benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617474
benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
CID 169173815
N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617424
benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
CID 140788019
benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70017837
benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 169173949
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
(2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 175170052
2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 175366558

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate (CID 169083896) is benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(F)C(NC(=O)C(F)(F)F)C1Cc1cccc(Cl)c1F.
What is the InChIKey of benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is HVDHHDFSJCQLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF5N2O3/c22-14-8-4-7-13(17(14)24)9-16-18(28-19(30)21(25,26)27)15(23)10-29(16)20(31)32-11-12-5-2-1-3-6-12/h1-8,15-16,18H,9-11H2,(H,28,30).
What are the key properties of benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 476.83 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169083896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).