[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate

C15H13Cl2NO4 — CID 7724166

IUPAC[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
SMILESC[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccco1
InChIInChI=1S/C15H13Cl2NO4/c1-9(14(19)18-8-13-3-2-4-21-13)22-15(20)10-5-11(16)7-12(17)6-10/h2-7,9H,8H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyKAFGUIHLIQYAMR-VIFPVBQESA-N
MW342.18 g/mol
LogP3.45
Rot. Bonds5

About [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate (PubChem CID 7724166) has the molecular formula C15H13Cl2NO4 and a molecular weight of 342.18 g/mol. Its IUPAC name is [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
PubChem CID7724166
Molecular FormulaC15H13Cl2NO4
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Name[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
SMILESC[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccco1
InChIInChI=1S/C15H13Cl2NO4/c1-9(14(19)18-8-13-3-2-4-21-13)22-15(20)10-5-11(16)7-12(17)6-10/h2-7,9H,8H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyKAFGUIHLIQYAMR-VIFPVBQESA-N
XLogP3.45
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 30699194
[(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] 4-bromobenzoate
CID 7478024
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 31672186
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253753
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18195612
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507677
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651727
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488800
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8631415
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820560
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 29193764

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate?
The IUPAC name of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate (CID 7724166) is [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate.
What is the SMILES notation for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate?
The canonical SMILES for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate is C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccco1.
What is the InChIKey of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate?
The InChIKey is KAFGUIHLIQYAMR-VIFPVBQESA-N. The full InChI is InChI=1S/C15H13Cl2NO4/c1-9(14(19)18-8-13-3-2-4-21-13)22-15(20)10-5-11(16)7-12(17)6-10/h2-7,9H,8H2,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate?
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate has a molecular weight of 342.18 g/mol, XLogP of 3.45, 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] 3,5-dichlorobenzoate is sourced from PubChem (CID 7724166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).