tert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

C17H20BrClF2N2O3 — CID 126653771

IUPACtert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(Br)cc(Cl)c1F
InChIInChI=1S/C17H20BrClF2N2O3/c1-17(2,3)26-16(25)23-8-11(20)6-13(23)15(24)22-7-9-4-10(18)5-12(19)14(9)21/h4-5,11,13H,6-8H2,1-3H3,(H,22,24)/t11-,13+/m1/s1
InChIKeyVHKUNOQZZACZER-YPMHNXCESA-N
MW453.71 g/mol
LogP4.21
Rot. Bonds3

About tert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 126653771) has the molecular formula C17H20BrClF2N2O3 and a molecular weight of 453.71 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID126653771
Molecular FormulaC17H20BrClF2N2O3
Molecular Weight453.71 g/mol
Exact Mass452.03
IUPAC Nametert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(Br)cc(Cl)c1F
InChIInChI=1S/C17H20BrClF2N2O3/c1-17(2,3)26-16(25)23-8-11(20)6-13(23)15(24)22-7-9-4-10(18)5-12(19)14(9)21/h4-5,11,13H,6-8H2,1-3H3,(H,22,24)/t11-,13+/m1/s1
InChIKeyVHKUNOQZZACZER-YPMHNXCESA-N
XLogP4.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.71
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2-[(3-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 45839799
tert-butyl N-[(3S)-1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 10524245
tert-butyl N-[1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 19350898
tert-butyl (2R,3R)-2-[(3-chlorophenyl)methylcarbamoyl]-3-fluoropyrrolidine-1-carboxylate
CID 68283189
tert-butyl (2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-methylidenepyrrolidine-1-carboxylate
CID 68283282
(2R,3S)-2-(3-Chloro-2-fluoro-benzylcarbamoyl)-3-fluoro-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 68283467
tert-butyl (2S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1-carboxylate
CID 68283546
(2R,3S,4R)-4-Amino-2-(3-chloro-2-fluoro-benzylcarbamoyl)-3-fluoro-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 68283694
tert-butyl (2R,3S,4R)-4-acetamido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-fluoropyrrolidine-1-carboxylate
CID 68283725
(2S,4S)-2-(3-Chloro-2-fluoro-benzylcarbamoyl)-4-cyano-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 68283946
tert-butyl (2S,3S,4S)-3-acetamido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 68283959
(2S,4S)-4-aminomethyl-2-(3-chloro-2-fluoro-benzylcarbamoyl)-4-fluoro-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 68283999

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 126653771) is tert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(Br)cc(Cl)c1F.
What is the InChIKey of tert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is VHKUNOQZZACZER-YPMHNXCESA-N. The full InChI is InChI=1S/C17H20BrClF2N2O3/c1-17(2,3)26-16(25)23-8-11(20)6-13(23)15(24)22-7-9-4-10(18)5-12(19)14(9)21/h4-5,11,13H,6-8H2,1-3H3,(H,22,24)/t11-,13+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 453.71 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(5-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 126653771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).