methyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate

C16H18FN3O3 — CID 94630899

IUPACmethyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NCC(=O)N[C@](C)(C#N)C1CC1
InChIInChI=1S/C16H18FN3O3/c1-16(9-18,10-3-4-10)20-14(21)8-19-13-7-11(17)5-6-12(13)15(22)23-2/h5-7,10,19H,3-4,8H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyKKXHJRKKRHXRDF-MRXNPFEDSA-N
MW319.34 g/mol
LogP1.83
Rot. Bonds6

About methyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate

methyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate (PubChem CID 94630899) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is methyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate
PubChem CID94630899
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Namemethyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NCC(=O)N[C@](C)(C#N)C1CC1
InChIInChI=1S/C16H18FN3O3/c1-16(9-18,10-3-4-10)20-14(21)8-19-13-7-11(17)5-6-12(13)15(22)23-2/h5-7,10,19H,3-4,8H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyKKXHJRKKRHXRDF-MRXNPFEDSA-N
XLogP1.83
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate?
The IUPAC name of methyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate (CID 94630899) is methyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1NCC(=O)N[C@](C)(C#N)C1CC1.
What is the InChIKey of methyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate?
The InChIKey is KKXHJRKKRHXRDF-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-16(9-18,10-3-4-10)20-14(21)8-19-13-7-11(17)5-6-12(13)15(22)23-2/h5-7,10,19H,3-4,8H2,1-2H3,(H,20,21)/t16-/m1/s1.
What are the key properties of methyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate?
methyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate has a molecular weight of 319.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate is sourced from PubChem (CID 94630899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).