tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate

C22H27Cl4F2N3O5 — CID 88921899

IUPACtert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(C[C@@]1(F)C[C@@H](C(=O)N(F)Cc2cccc(Cl)c2)N(C(=O)OC(C)(C)C)C1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C22H27Cl4F2N3O5/c1-20(2,3)36-19(34)30-12-21(27,11-29(4)18(33)35-13-22(24,25)26)9-16(30)17(32)31(28)10-14-6-5-7-15(23)8-14/h5-8,16H,9-13H2,1-4H3/t16-,21-/m0/s1
InChIKeyDFQODFBEMICGMH-KKSFZXQISA-N
MW593.28 g/mol
LogP5.71
Rot. Bonds6

About tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 88921899) has the molecular formula C22H27Cl4F2N3O5 and a molecular weight of 593.28 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID88921899
Molecular FormulaC22H27Cl4F2N3O5
Molecular Weight593.28 g/mol
Exact Mass591.07
IUPAC Nametert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(C[C@@]1(F)C[C@@H](C(=O)N(F)Cc2cccc(Cl)c2)N(C(=O)OC(C)(C)C)C1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C22H27Cl4F2N3O5/c1-20(2,3)36-19(34)30-12-21(27,11-29(4)18(33)35-13-22(24,25)26)9-16(30)17(32)31(28)10-14-6-5-7-15(23)8-14/h5-8,16H,9-13H2,1-4H3/t16-,21-/m0/s1
InChIKeyDFQODFBEMICGMH-KKSFZXQISA-N
XLogP5.71
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.28
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 88922009
tert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate
CID 88921967
tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate
CID 88921797
tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate
CID 88922109
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
CID 10341997
2-O-benzyl 1-O-tert-butyl (4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
CID 126642822
tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate
CID 123748358
tert-butyl (2R)-2-[(3-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167079
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713
tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 159208341

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate (CID 88921899) is tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate is CN(C[C@@]1(F)C[C@@H](C(=O)N(F)Cc2cccc(Cl)c2)N(C(=O)OC(C)(C)C)C1)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is DFQODFBEMICGMH-KKSFZXQISA-N. The full InChI is InChI=1S/C22H27Cl4F2N3O5/c1-20(2,3)36-19(34)30-12-21(27,11-29(4)18(33)35-13-22(24,25)26)9-16(30)17(32)31(28)10-14-6-5-7-15(23)8-14/h5-8,16H,9-13H2,1-4H3/t16-,21-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 593.28 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 88921899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).