methyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate

C13H14N2O2 — CID 163619639

IUPACmethyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate
SMILESC=C[C@@H](Cc1ccc(NC#N)cc1)C(=O)OC
InChIInChI=1S/C13H14N2O2/c1-3-11(13(16)17-2)8-10-4-6-12(7-5-10)15-9-14/h3-7,11,15H,1,8H2,2H3/t11-/m0/s1
InChIKeyHMZQYKAWIGRQKA-NSHDSACASA-N
MW230.27 g/mol
LogP2.10
Rot. Bonds5

About methyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate

methyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate (PubChem CID 163619639) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate
PubChem CID163619639
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate
SMILESC=C[C@@H](Cc1ccc(NC#N)cc1)C(=O)OC
InChIInChI=1S/C13H14N2O2/c1-3-11(13(16)17-2)8-10-4-6-12(7-5-10)15-9-14/h3-7,11,15H,1,8H2,2H3/t11-/m0/s1
InChIKeyHMZQYKAWIGRQKA-NSHDSACASA-N
XLogP2.10
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate?
The IUPAC name of methyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate (CID 163619639) is methyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate.
What is the SMILES notation for methyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate?
The canonical SMILES for methyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate is C=C[C@@H](Cc1ccc(NC#N)cc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate?
The InChIKey is HMZQYKAWIGRQKA-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-11(13(16)17-2)8-10-4-6-12(7-5-10)15-9-14/h3-7,11,15H,1,8H2,2H3/t11-/m0/s1.
What are the key properties of methyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate?
methyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate has a molecular weight of 230.27 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate is sourced from PubChem (CID 163619639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).