[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate

C20H24BrFN2O6 — CID 70663868

IUPAC[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(Br)c(F)c1)C(C)C
InChIInChI=1S/C20H24BrFN2O6/c1-11(2)17(23-20(28)29-3)18(26)24-8-4-5-15(24)19(27)30-10-16(25)12-6-7-13(21)14(22)9-12/h6-7,9,11,15,17H,4-5,8,10H2,1-3H3,(H,23,28)/t15-,17-/m0/s1
InChIKeyNDTQRSJHTLXNNM-RDJZCZTQSA-N
MW487.32 g/mol
LogP2.69
Rot. Bonds7

About [2-(4-bromo-3-fluorophenyl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate

[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 70663868) has the molecular formula C20H24BrFN2O6 and a molecular weight of 487.32 g/mol. Its IUPAC name is [2-(4-bromo-3-fluorophenyl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID70663868
Molecular FormulaC20H24BrFN2O6
Molecular Weight487.32 g/mol
Exact Mass486.08
IUPAC Name[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(Br)c(F)c1)C(C)C
InChIInChI=1S/C20H24BrFN2O6/c1-11(2)17(23-20(28)29-3)18(26)24-8-4-5-15(24)19(27)30-10-16(25)12-6-7-13(21)14(22)9-12/h6-7,9,11,15,17H,4-5,8,10H2,1-3H3,(H,23,28)/t15-,17-/m0/s1
InChIKeyNDTQRSJHTLXNNM-RDJZCZTQSA-N
XLogP2.69
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-fluorophenyl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of [2-(4-bromo-3-fluorophenyl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate (CID 70663868) is [2-(4-bromo-3-fluorophenyl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(4-bromo-3-fluorophenyl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(4-bromo-3-fluorophenyl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(Br)c(F)c1)C(C)C.
What is the InChIKey of [2-(4-bromo-3-fluorophenyl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is NDTQRSJHTLXNNM-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H24BrFN2O6/c1-11(2)17(23-20(28)29-3)18(26)24-8-4-5-15(24)19(27)30-10-16(25)12-6-7-13(21)14(22)9-12/h6-7,9,11,15,17H,4-5,8,10H2,1-3H3,(H,23,28)/t15-,17-/m0/s1.
What are the key properties of [2-(4-bromo-3-fluorophenyl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate?
[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 487.32 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-fluorophenyl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70663868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).