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

C18H24BrFN2O4 — CID 118019847

IUPACtert-butyl (2S,4R)-2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@](C)(O)C[C@H]1C(=O)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C18H24BrFN2O4/c1-17(2,3)26-16(24)22-10-18(4,25)8-14(22)15(23)21-9-11-5-12(19)7-13(20)6-11/h5-7,14,25H,8-10H2,1-4H3,(H,21,23)/t14-,18+/m0/s1
InChIKeySNENQYLKYXBMDZ-KBXCAEBGSA-N
MW431.30 g/mol
LogP2.96
Rot. Bonds3

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

tert-butyl (2S,4R)-2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate (PubChem CID 118019847) has the molecular formula C18H24BrFN2O4 and a molecular weight of 431.30 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate
PubChem CID118019847
Molecular FormulaC18H24BrFN2O4
Molecular Weight431.30 g/mol
Exact Mass430.09
IUPAC Nametert-butyl (2S,4R)-2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@](C)(O)C[C@H]1C(=O)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C18H24BrFN2O4/c1-17(2,3)26-16(24)22-10-18(4,25)8-14(22)15(23)21-9-11-5-12(19)7-13(20)6-11/h5-7,14,25H,8-10H2,1-4H3,(H,21,23)/t14-,18+/m0/s1
InChIKeySNENQYLKYXBMDZ-KBXCAEBGSA-N
XLogP2.96
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 ≤ 52.96
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-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate (CID 118019847) is tert-butyl (2S,4R)-2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@](C)(O)C[C@H]1C(=O)NCc1cc(F)cc(Br)c1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate?
The InChIKey is SNENQYLKYXBMDZ-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H24BrFN2O4/c1-17(2,3)26-16(24)22-10-18(4,25)8-14(22)15(23)21-9-11-5-12(19)7-13(20)6-11/h5-7,14,25H,8-10H2,1-4H3,(H,21,23)/t14-,18+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate has a molecular weight of 431.30 g/mol, XLogP of 2.96, 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-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 118019847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).