[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate

C15H12Cl2FNO4 — CID 8651727

IUPAC[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NCc1ccco1
InChIInChI=1S/C15H12Cl2FNO4/c1-8(14(20)19-7-9-3-2-4-22-9)23-15(21)10-5-13(18)12(17)6-11(10)16/h2-6,8H,7H2,1H3,(H,19,20)/t8-/m0/s1
InChIKeyFMBAGHSQHNQMMQ-QMMMGPOBSA-N
MW360.17 g/mol
LogP3.59
Rot. Bonds5

About [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 8651727) has the molecular formula C15H12Cl2FNO4 and a molecular weight of 360.17 g/mol. Its IUPAC name is [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
PubChem CID8651727
Molecular FormulaC15H12Cl2FNO4
Molecular Weight360.17 g/mol
Exact Mass359.01
IUPAC Name[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NCc1ccco1
InChIInChI=1S/C15H12Cl2FNO4/c1-8(14(20)19-7-9-3-2-4-22-9)23-15(21)10-5-13(18)12(17)6-11(10)16/h2-6,8H,7H2,1H3,(H,19,20)/t8-/m0/s1
InChIKeyFMBAGHSQHNQMMQ-QMMMGPOBSA-N
XLogP3.59
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820560
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958733
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724166
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 8021648
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 30699194
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535095
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976289
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7377262
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7470534
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958752
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 7758226
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7809499

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate (CID 8651727) is [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate is C[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NCc1ccco1.
What is the InChIKey of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is FMBAGHSQHNQMMQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12Cl2FNO4/c1-8(14(20)19-7-9-3-2-4-22-9)23-15(21)10-5-13(18)12(17)6-11(10)16/h2-6,8H,7H2,1H3,(H,19,20)/t8-/m0/s1.
What are the key properties of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 360.17 g/mol, XLogP of 3.59, 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] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 8651727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).