tert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C18H24BrFN2O4 — CID 168896459

IUPACtert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)c1ccc(Br)cc1F
InChIInChI=1S/C18H24BrFN2O4/c1-10(13-6-5-11(19)7-14(13)20)21-16(24)15-8-12(23)9-22(15)17(25)26-18(2,3)4/h5-7,10,12,15,23H,8-9H2,1-4H3,(H,21,24)/t10-,12+,15-/m0/s1
InChIKeyUOJPSTHHGRLRJC-NVBFEUDRSA-N
MW431.30 g/mol
LogP3.14
Rot. Bonds3

About tert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 168896459) has the molecular formula C18H24BrFN2O4 and a molecular weight of 431.30 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID168896459
Molecular FormulaC18H24BrFN2O4
Molecular Weight431.30 g/mol
Exact Mass430.09
IUPAC Nametert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)c1ccc(Br)cc1F
InChIInChI=1S/C18H24BrFN2O4/c1-10(13-6-5-11(19)7-14(13)20)21-16(24)15-8-12(23)9-22(15)17(25)26-18(2,3)4/h5-7,10,12,15,23H,8-9H2,1-4H3,(H,21,24)/t10-,12+,15-/m0/s1
InChIKeyUOJPSTHHGRLRJC-NVBFEUDRSA-N
XLogP3.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 168896459) is tert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)c1ccc(Br)cc1F.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is UOJPSTHHGRLRJC-NVBFEUDRSA-N. The full InChI is InChI=1S/C18H24BrFN2O4/c1-10(13-6-5-11(19)7-14(13)20)21-16(24)15-8-12(23)9-22(15)17(25)26-18(2,3)4/h5-7,10,12,15,23H,8-9H2,1-4H3,(H,21,24)/t10-,12+,15-/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 431.30 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 168896459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).