[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate

C15H14BrNO4 — CID 7478024

IUPAC[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESC[C@H](OC(=O)c1ccc(Br)cc1)C(=O)NCc1ccco1
InChIInChI=1S/C15H14BrNO4/c1-10(14(18)17-9-13-3-2-8-20-13)21-15(19)11-4-6-12(16)7-5-11/h2-8,10H,9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeySPMPVEJLSRJONY-JTQLQIEISA-N
MW352.18 g/mol
LogP2.90
Rot. Bonds5

About [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate (PubChem CID 7478024) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate
PubChem CID7478024
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESC[C@H](OC(=O)c1ccc(Br)cc1)C(=O)NCc1ccco1
InChIInChI=1S/C15H14BrNO4/c1-10(14(18)17-9-13-3-2-8-20-13)21-15(19)11-4-6-12(16)7-5-11/h2-8,10H,9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeySPMPVEJLSRJONY-JTQLQIEISA-N
XLogP2.90
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507677
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18195612
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488800
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724166
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842567
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486452
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 30699194
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2161767
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 42902540
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 29193764
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7470534
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 654796

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate?
The IUPAC name of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate (CID 7478024) is [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate.
What is the SMILES notation for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate?
The canonical SMILES for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate is C[C@H](OC(=O)c1ccc(Br)cc1)C(=O)NCc1ccco1.
What is the InChIKey of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate?
The InChIKey is SPMPVEJLSRJONY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-10(14(18)17-9-13-3-2-8-20-13)21-15(19)11-4-6-12(16)7-5-11/h2-8,10H,9H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate?
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate has a molecular weight of 352.18 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate is sourced from PubChem (CID 7478024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).