tert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate

C18H24ClF3N2O3 — CID 166107604

IUPACtert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C(N)(CCO)C1Cc1cccc(Cl)c1F
InChIInChI=1S/C18H24ClF3N2O3/c1-16(2,3)27-15(26)24-10-18(21,22)17(23,7-8-25)13(24)9-11-5-4-6-12(19)14(11)20/h4-6,13,25H,7-10,23H2,1-3H3
InChIKeyARKHQINCUAPSAM-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate

tert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate (PubChem CID 166107604) has the molecular formula C18H24ClF3N2O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is tert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
PubChem CID166107604
Molecular FormulaC18H24ClF3N2O3
Molecular Weight408.85 g/mol
Exact Mass408.14
IUPAC Nametert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C(N)(CCO)C1Cc1cccc(Cl)c1F
InChIInChI=1S/C18H24ClF3N2O3/c1-16(2,3)27-15(26)24-10-18(21,22)17(23,7-8-25)13(24)9-11-5-4-6-12(19)14(11)20/h4-6,13,25H,7-10,23H2,1-3H3
InChIKeyARKHQINCUAPSAM-UHFFFAOYSA-N
XLogP3.36
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 166107615
tert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 166107806
1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane
CID 145111822
tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate
CID 157399744
tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238690
tert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 114280713
tert-butyl 4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 175169934
tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86673839
tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate
CID 177365974
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate
CID 82806413
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137460965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate (CID 166107604) is tert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C(N)(CCO)C1Cc1cccc(Cl)c1F.
What is the InChIKey of tert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is ARKHQINCUAPSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF3N2O3/c1-16(2,3)27-15(26)24-10-18(21,22)17(23,7-8-25)13(24)9-11-5-4-6-12(19)14(11)20/h4-6,13,25H,7-10,23H2,1-3H3.
What are the key properties of tert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 408.85 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166107604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).