tert-butyl (3R,4S)-3-[(4-bromo-2-fluorobenzoyl)amino]-4-methylpyrrolidine-1-carboxylate

C17H22BrFN2O3 — CID 122598250

IUPACtert-butyl (3R,4S)-3-[(4-bromo-2-fluorobenzoyl)amino]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C17H22BrFN2O3/c1-10-8-21(16(23)24-17(2,3)4)9-14(10)20-15(22)12-6-5-11(18)7-13(12)19/h5-7,10,14H,8-9H2,1-4H3,(H,20,22)/t10-,14-/m0/s1
InChIKeyQUYFLESUWVLJRL-HZMBPMFUSA-N
MW401.28 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl (3R,4S)-3-[(4-bromo-2-fluorobenzoyl)amino]-4-methylpyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-[(4-bromo-2-fluorobenzoyl)amino]-4-methylpyrrolidine-1-carboxylate (PubChem CID 122598250) has the molecular formula C17H22BrFN2O3 and a molecular weight of 401.28 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[(4-bromo-2-fluorobenzoyl)amino]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[(4-bromo-2-fluorobenzoyl)amino]-4-methylpyrrolidine-1-carboxylate
PubChem CID122598250
Molecular FormulaC17H22BrFN2O3
Molecular Weight401.28 g/mol
Exact Mass400.08
IUPAC Nametert-butyl (3R,4S)-3-[(4-bromo-2-fluorobenzoyl)amino]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C17H22BrFN2O3/c1-10-8-21(16(23)24-17(2,3)4)9-14(10)20-15(22)12-6-5-11(18)7-13(12)19/h5-7,10,14H,8-9H2,1-4H3,(H,20,22)/t10-,14-/m0/s1
InChIKeyQUYFLESUWVLJRL-HZMBPMFUSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[(4-bromo-2-fluorobenzoyl)amino]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[(4-bromo-2-fluorobenzoyl)amino]-4-methylpyrrolidine-1-carboxylate (CID 122598250) is tert-butyl (3R,4S)-3-[(4-bromo-2-fluorobenzoyl)amino]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[(4-bromo-2-fluorobenzoyl)amino]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[(4-bromo-2-fluorobenzoyl)amino]-4-methylpyrrolidine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)c1ccc(Br)cc1F.
What is the InChIKey of tert-butyl (3R,4S)-3-[(4-bromo-2-fluorobenzoyl)amino]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is QUYFLESUWVLJRL-HZMBPMFUSA-N. The full InChI is InChI=1S/C17H22BrFN2O3/c1-10-8-21(16(23)24-17(2,3)4)9-14(10)20-15(22)12-6-5-11(18)7-13(12)19/h5-7,10,14H,8-9H2,1-4H3,(H,20,22)/t10-,14-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-[(4-bromo-2-fluorobenzoyl)amino]-4-methylpyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-[(4-bromo-2-fluorobenzoyl)amino]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 401.28 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[(4-bromo-2-fluorobenzoyl)amino]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 122598250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).