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

C23H30Cl4FN3O6 — CID 88922009

IUPACtert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate
SMILESCOCCN(C(=O)OCC(Cl)(Cl)Cl)[C@H]1C[C@@H](C(=O)N(F)Cc2cccc(Cl)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H30Cl4FN3O6/c1-22(2,3)37-21(34)30-13-17(29(8-9-35-4)20(33)36-14-23(25,26)27)11-18(30)19(32)31(28)12-15-6-5-7-16(24)10-15/h5-7,10,17-18H,8-9,11-14H2,1-4H3/t17-,18-/m0/s1
InChIKeyGUWGWKVLUSDRJZ-ROUUACIJSA-N
MW605.32 g/mol
LogP5.39
Rot. Bonds8

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

tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate (PubChem CID 88922009) has the molecular formula C23H30Cl4FN3O6 and a molecular weight of 605.32 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate
PubChem CID88922009
Molecular FormulaC23H30Cl4FN3O6
Molecular Weight605.32 g/mol
Exact Mass603.09
IUPAC Nametert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate
SMILESCOCCN(C(=O)OCC(Cl)(Cl)Cl)[C@H]1C[C@@H](C(=O)N(F)Cc2cccc(Cl)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H30Cl4FN3O6/c1-22(2,3)37-21(34)30-13-17(29(8-9-35-4)20(33)36-14-23(25,26)27)11-18(30)19(32)31(28)12-15-6-5-7-16(24)10-15/h5-7,10,17-18H,8-9,11-14H2,1-4H3/t17-,18-/m0/s1
InChIKeyGUWGWKVLUSDRJZ-ROUUACIJSA-N
XLogP5.39
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.32
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 88921899
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
tert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 174988539
(2S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 157025795
(2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 162346787
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
CID 10341997
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate
CID 170539644
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate (CID 88922009) is tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate is COCCN(C(=O)OCC(Cl)(Cl)Cl)[C@H]1C[C@@H](C(=O)N(F)Cc2cccc(Cl)c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is GUWGWKVLUSDRJZ-ROUUACIJSA-N. The full InChI is InChI=1S/C23H30Cl4FN3O6/c1-22(2,3)37-21(34)30-13-17(29(8-9-35-4)20(33)36-14-23(25,26)27)11-18(30)19(32)31(28)12-15-6-5-7-16(24)10-15/h5-7,10,17-18H,8-9,11-14H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 605.32 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 88922009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).