[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate

C16H14N2O4 — CID 9201966

IUPAC[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(C#N)cc1)c1ccco1
InChIInChI=1S/C16H14N2O4/c1-11(14-3-2-8-21-14)18-15(19)10-22-16(20)13-6-4-12(9-17)5-7-13/h2-8,11H,10H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyWLOVNFQFPYUHOG-NSHDSACASA-N
MW298.30 g/mol
LogP2.19
Rot. Bonds5

About [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate

[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 9201966) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID9201966
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(C#N)cc1)c1ccco1
InChIInChI=1S/C16H14N2O4/c1-11(14-3-2-8-21-14)18-15(19)10-22-16(20)13-6-4-12(9-17)5-7-13/h2-8,11H,10H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyWLOVNFQFPYUHOG-NSHDSACASA-N
XLogP2.19
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate
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[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-acetamidoethyl)benzoate
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[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate
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[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-phenoxybenzoate
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[2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
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[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate
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[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
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[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
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N-[(1S)-1-(furan-2-yl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
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[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate (CID 9201966) is [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate is C[C@H](NC(=O)COC(=O)c1ccc(C#N)cc1)c1ccco1.
What is the InChIKey of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is WLOVNFQFPYUHOG-NSHDSACASA-N. The full InChI is InChI=1S/C16H14N2O4/c1-11(14-3-2-8-21-14)18-15(19)10-22-16(20)13-6-4-12(9-17)5-7-13/h2-8,11H,10H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate?
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 298.30 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 9201966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).