methyl (E)-4-(propan-2-ylamino)but-2-enoate

C8H15NO2 — CID 5476619

IUPACmethyl (E)-4-(propan-2-ylamino)but-2-enoate
SMILESCOC(=O)/C=C/CNC(C)C
InChIInChI=1S/C8H15NO2/c1-7(2)9-6-4-5-8(10)11-3/h4-5,7,9H,6H2,1-3H3/b5-4+
InChIKeyGSZZTPAJYFFOKD-SNAWJCMRSA-N
MW157.21 g/mol
LogP0.71
Rot. Bonds4

About methyl (E)-4-(propan-2-ylamino)but-2-enoate

methyl (E)-4-(propan-2-ylamino)but-2-enoate (PubChem CID 5476619) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is methyl (E)-4-(propan-2-ylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(propan-2-ylamino)but-2-enoate
PubChem CID5476619
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namemethyl (E)-4-(propan-2-ylamino)but-2-enoate
SMILESCOC(=O)/C=C/CNC(C)C
InChIInChI=1S/C8H15NO2/c1-7(2)9-6-4-5-8(10)11-3/h4-5,7,9H,6H2,1-3H3/b5-4+
InChIKeyGSZZTPAJYFFOKD-SNAWJCMRSA-N
XLogP0.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(propan-2-ylamino)but-2-enoate?
The IUPAC name of methyl (E)-4-(propan-2-ylamino)but-2-enoate (CID 5476619) is methyl (E)-4-(propan-2-ylamino)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(propan-2-ylamino)but-2-enoate?
The canonical SMILES for methyl (E)-4-(propan-2-ylamino)but-2-enoate is COC(=O)/C=C/CNC(C)C.
What is the InChIKey of methyl (E)-4-(propan-2-ylamino)but-2-enoate?
The InChIKey is GSZZTPAJYFFOKD-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H15NO2/c1-7(2)9-6-4-5-8(10)11-3/h4-5,7,9H,6H2,1-3H3/b5-4+.
What are the key properties of methyl (E)-4-(propan-2-ylamino)but-2-enoate?
methyl (E)-4-(propan-2-ylamino)but-2-enoate has a molecular weight of 157.21 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(propan-2-ylamino)but-2-enoate is sourced from PubChem (CID 5476619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).