methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate

C14H16N2O4 — CID 14112976

IUPACmethyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(CCC#N)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H16N2O4/c1-19-13(17)12(8-5-9-15)16-14(18)20-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8,10H2,1H3,(H,16,18)
InChIKeyZXNAKIXWULRNEZ-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.76
Rot. Bonds6

About methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate

methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 14112976) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID14112976
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(CCC#N)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H16N2O4/c1-19-13(17)12(8-5-9-15)16-14(18)20-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8,10H2,1H3,(H,16,18)
InChIKeyZXNAKIXWULRNEZ-UHFFFAOYSA-N
XLogP1.76
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 13247012
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl 5-hydroxy-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 166446758
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate
CID 69211112

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate (CID 14112976) is methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)C(CCC#N)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is ZXNAKIXWULRNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-19-13(17)12(8-5-9-15)16-14(18)20-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8,10H2,1H3,(H,16,18).
What are the key properties of methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate?
methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 276.29 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 14112976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).