[(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

C16H14N2O4 — CID 2605458

IUPAC[(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C)C#N)cc1NC(=O)c1ccco1
InChIInChI=1S/C16H14N2O4/c1-10-5-6-12(16(20)22-11(2)9-17)8-13(10)18-15(19)14-4-3-7-21-14/h3-8,11H,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeyLTJSNWCDEXRWHY-LLVKDONJSA-N
MW298.30 g/mol
LogP2.91
Rot. Bonds4

About [(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

[(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (PubChem CID 2605458) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
PubChem CID2605458
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name[(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C)C#N)cc1NC(=O)c1ccco1
InChIInChI=1S/C16H14N2O4/c1-10-5-6-12(16(20)22-11(2)9-17)8-13(10)18-15(19)14-4-3-7-21-14/h3-8,11H,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeyLTJSNWCDEXRWHY-LLVKDONJSA-N
XLogP2.91
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-2-propan-2-yloxyethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 24557608
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7448655
(2-amino-2-oxoethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605474
(3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9319547
[2-(4-methylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23937853
[2-(4-ethylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7448546
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 11939063
N-[5-[[3-(3-cyanopropoxy)phenyl]carbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 55879850
N-[5-[methoxy(methyl)carbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 51148992
(4-tert-butylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7846624
[2-(4-bromophenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4801787
[2-(diethylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2559432

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The IUPAC name of [(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (CID 2605458) is [(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The canonical SMILES for [(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is Cc1ccc(C(=O)O[C@H](C)C#N)cc1NC(=O)c1ccco1.
What is the InChIKey of [(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The InChIKey is LTJSNWCDEXRWHY-LLVKDONJSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-10-5-6-12(16(20)22-11(2)9-17)8-13(10)18-15(19)14-4-3-7-21-14/h3-8,11H,1-2H3,(H,18,19)/t11-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
[(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate has a molecular weight of 298.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is sourced from PubChem (CID 2605458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).