[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate

C15H11ClN2O4 — CID 26985754

IUPAC[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate
SMILESC[C@H](OC(=O)c1ccoc1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H11ClN2O4/c1-9(22-15(20)11-4-5-21-8-11)14(19)18-12-3-2-10(7-17)13(16)6-12/h2-6,8-9H,1H3,(H,18,19)/t9-/m0/s1
InChIKeyATRHCFLTAOGXDM-VIFPVBQESA-N
MW318.72 g/mol
LogP2.99
Rot. Bonds4

About [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate

[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate (PubChem CID 26985754) has the molecular formula C15H11ClN2O4 and a molecular weight of 318.72 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate
PubChem CID26985754
Molecular FormulaC15H11ClN2O4
Molecular Weight318.72 g/mol
Exact Mass318.04
IUPAC Name[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate
SMILESC[C@H](OC(=O)c1ccoc1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H11ClN2O4/c1-9(22-15(20)11-4-5-21-8-11)14(19)18-12-3-2-10(7-17)13(16)6-12/h2-6,8-9H,1H3,(H,18,19)/t9-/m0/s1
InChIKeyATRHCFLTAOGXDM-VIFPVBQESA-N
XLogP2.99
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-cyanophenyl)furan-3-carboxamide
CID 27033866
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 43015173
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417911
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993877
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
CID 55418301
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 46623863
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate
CID 42923579
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950844
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8856691
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate
CID 46622117
2-O-[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46624279
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309650

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate?
The IUPAC name of [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate (CID 26985754) is [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate.
What is the SMILES notation for [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate?
The canonical SMILES for [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate is C[C@H](OC(=O)c1ccoc1)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate?
The InChIKey is ATRHCFLTAOGXDM-VIFPVBQESA-N. The full InChI is InChI=1S/C15H11ClN2O4/c1-9(22-15(20)11-4-5-21-8-11)14(19)18-12-3-2-10(7-17)13(16)6-12/h2-6,8-9H,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate?
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate has a molecular weight of 318.72 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate is sourced from PubChem (CID 26985754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).