[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate

C20H19N3O5 — CID 9139731

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
SMILESC[C@](C#N)(NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1)C1CC1
InChIInChI=1S/C20H19N3O5/c1-20(12-21,13-8-9-13)23-17(24)11-28-19(26)14-5-2-3-6-15(14)22-18(25)16-7-4-10-27-16/h2-7,10,13H,8-9,11H2,1H3,(H,22,25)(H,23,24)/t20-/m1/s1
InChIKeyHGGXTAMDCXBKIR-HXUWFJFHSA-N
MW381.39 g/mol
LogP2.50
Rot. Bonds7

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate (PubChem CID 9139731) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
PubChem CID9139731
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
SMILESC[C@](C#N)(NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1)C1CC1
InChIInChI=1S/C20H19N3O5/c1-20(12-21,13-8-9-13)23-17(24)11-28-19(26)14-5-2-3-6-15(14)22-18(25)16-7-4-10-27-16/h2-7,10,13H,8-9,11H2,1H3,(H,22,25)(H,23,24)/t20-/m1/s1
InChIKeyHGGXTAMDCXBKIR-HXUWFJFHSA-N
XLogP2.50
TPSA121.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate with MolForge

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Related Compounds

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-anilinobenzoate
CID 7781800
methyl 2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]benzoate
CID 2601270
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7811616
(2-anilino-2-oxoethyl) 2-(furan-2-carbonylamino)benzoate
CID 2392128
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857232
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 2652525
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 7440371
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 7439534
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 2600751
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732249
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 18776833
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7517392

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate (CID 9139731) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate is C[C@](C#N)(NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
The InChIKey is HGGXTAMDCXBKIR-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-20(12-21,13-8-9-13)23-17(24)11-28-19(26)14-5-2-3-6-15(14)22-18(25)16-7-4-10-27-16/h2-7,10,13H,8-9,11H2,1H3,(H,22,25)(H,23,24)/t20-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate has a molecular weight of 381.39 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 9139731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).