[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate

C18H18BrNO4 — CID 7716881

IUPAC[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc(Br)o1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C18H18BrNO4/c1-11(23-18(22)15-9-10-16(19)24-15)17(21)20-14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,9-11,14H,4,6,8H2,1H3,(H,20,21)/t11-,14+/m1/s1
InChIKeyRUROOYNGUJTUEU-RISCZKNCSA-N
MW392.25 g/mol
LogP3.78
Rot. Bonds4

About [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate

[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate (PubChem CID 7716881) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate
PubChem CID7716881
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc(Br)o1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C18H18BrNO4/c1-11(23-18(22)15-9-10-16(19)24-15)17(21)20-14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,9-11,14H,4,6,8H2,1H3,(H,20,21)/t11-,14+/m1/s1
InChIKeyRUROOYNGUJTUEU-RISCZKNCSA-N
XLogP3.78
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-bromobenzoate
CID 7478045
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chlorobenzoate
CID 7477050
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate
CID 7777208
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylfuran-2-carboxylate
CID 27118370
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724282
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507797
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate
CID 7859697
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate
CID 7727228
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352062
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-benzamidoacetate
CID 7783263
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7416253
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate
CID 16524078

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate (CID 7716881) is [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate is C[C@@H](OC(=O)c1ccc(Br)o1)C(=O)N[C@H]1CCCc2ccccc21.
What is the InChIKey of [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate?
The InChIKey is RUROOYNGUJTUEU-RISCZKNCSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-11(23-18(22)15-9-10-16(19)24-15)17(21)20-14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,9-11,14H,4,6,8H2,1H3,(H,20,21)/t11-,14+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate?
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate has a molecular weight of 392.25 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 7716881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).