tert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate

C21H28BrFN2O3 — CID 91080767

IUPACtert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate
SMILESCC(=O)N(CC=C[C@@H]1[C@@H](C)CCN1C(=O)OC(C)(C)C)c1cc(F)ccc1Br
InChIInChI=1S/C21H28BrFN2O3/c1-14-10-12-25(20(27)28-21(3,4)5)18(14)7-6-11-24(15(2)26)19-13-16(23)8-9-17(19)22/h6-9,13-14,18H,10-12H2,1-5H3/t14-,18+/m0/s1
InChIKeyIJLJNMCLZXIPQO-KBXCAEBGSA-N
MW455.37 g/mol
LogP5.14
Rot. Bonds4

About tert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 91080767) has the molecular formula C21H28BrFN2O3 and a molecular weight of 455.37 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID91080767
Molecular FormulaC21H28BrFN2O3
Molecular Weight455.37 g/mol
Exact Mass454.13
IUPAC Nametert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate
SMILESCC(=O)N(CC=C[C@@H]1[C@@H](C)CCN1C(=O)OC(C)(C)C)c1cc(F)ccc1Br
InChIInChI=1S/C21H28BrFN2O3/c1-14-10-12-25(20(27)28-21(3,4)5)18(14)7-6-11-24(15(2)26)19-13-16(23)8-9-17(19)22/h6-9,13-14,18H,10-12H2,1-5H3/t14-,18+/m0/s1
InChIKeyIJLJNMCLZXIPQO-KBXCAEBGSA-N
XLogP5.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.37
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate (CID 91080767) is tert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate is CC(=O)N(CC=C[C@@H]1[C@@H](C)CCN1C(=O)OC(C)(C)C)c1cc(F)ccc1Br.
What is the InChIKey of tert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is IJLJNMCLZXIPQO-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H28BrFN2O3/c1-14-10-12-25(20(27)28-21(3,4)5)18(14)7-6-11-24(15(2)26)19-13-16(23)8-9-17(19)22/h6-9,13-14,18H,10-12H2,1-5H3/t14-,18+/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 455.37 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 91080767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).