tert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate

C17H22ClF2N3O3 — CID 88921967

IUPACtert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)[C@H](F)[C@H]1C(=O)N(F)Cc1cccc(Cl)c1
InChIInChI=1S/C17H22ClF2N3O3/c1-17(2,3)26-16(25)22-9-12(21)13(19)14(22)15(24)23(20)8-10-5-4-6-11(18)7-10/h4-7,12-14H,8-9,21H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyXQOPSULWBZZGGW-RDBSUJKOSA-N
MW389.83 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate

tert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate (PubChem CID 88921967) has the molecular formula C17H22ClF2N3O3 and a molecular weight of 389.83 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate
PubChem CID88921967
Molecular FormulaC17H22ClF2N3O3
Molecular Weight389.83 g/mol
Exact Mass389.13
IUPAC Nametert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)[C@H](F)[C@H]1C(=O)N(F)Cc1cccc(Cl)c1
InChIInChI=1S/C17H22ClF2N3O3/c1-17(2,3)26-16(25)22-9-12(21)13(19)14(22)15(24)23(20)8-10-5-4-6-11(18)7-10/h4-7,12-14H,8-9,21H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyXQOPSULWBZZGGW-RDBSUJKOSA-N
XLogP2.84
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.83
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 88921899
tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 88922009
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
CID 10341997
tert-butyl (2R,3R)-3-amino-2-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671026
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate
CID 123748358
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
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
tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713
tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate
CID 87254310

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate (CID 88921967) is tert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N)[C@H](F)[C@H]1C(=O)N(F)Cc1cccc(Cl)c1.
What is the InChIKey of tert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate?
The InChIKey is XQOPSULWBZZGGW-RDBSUJKOSA-N. The full InChI is InChI=1S/C17H22ClF2N3O3/c1-17(2,3)26-16(25)22-9-12(21)13(19)14(22)15(24)23(20)8-10-5-4-6-11(18)7-10/h4-7,12-14H,8-9,21H2,1-3H3/t12-,13+,14+/m1/s1.
What are the key properties of tert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate?
tert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate has a molecular weight of 389.83 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 88921967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).