[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate

C16H16BrNO4 — CID 8969695

IUPAC[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)OCC(=O)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO4/c1-10(12-3-5-13(17)6-4-12)18-15(19)9-22-16(20)14-7-8-21-11(14)2/h3-8,10H,9H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyPJXXUNNVXVBXTA-JTQLQIEISA-N
MW366.21 g/mol
LogP3.38
Rot. Bonds5

About [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate

[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate (PubChem CID 8969695) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
PubChem CID8969695
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)OCC(=O)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO4/c1-10(12-3-5-13(17)6-4-12)18-15(19)9-22-16(20)14-7-8-21-11(14)2/h3-8,10H,9H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyPJXXUNNVXVBXTA-JTQLQIEISA-N
XLogP3.38
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7664310
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526313
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867413
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391734
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8607448
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532592
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-methylfuran-3-carboxylate
CID 7664469
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966145
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate
CID 97246650
N-[(1R)-1-(4-bromophenyl)ethyl]-2-ethoxyacetamide
CID 81359041
[2-oxo-2-(1-phenylethylamino)ethyl] 3-methylfuran-2-carboxylate
CID 18099042

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate?
The IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate (CID 8969695) is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate is Cc1occc1C(=O)OCC(=O)N[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate?
The InChIKey is PJXXUNNVXVBXTA-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-10(12-3-5-13(17)6-4-12)18-15(19)9-22-16(20)14-7-8-21-11(14)2/h3-8,10H,9H2,1-2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate?
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate has a molecular weight of 366.21 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate is sourced from PubChem (CID 8969695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).