methyl (Z,2S)-2-(benzylamino)-2-methyl-6-prop-2-enoxyhex-4-enoate

C18H25NO3 — CID 162417461

IUPACmethyl (Z,2S)-2-(benzylamino)-2-methyl-6-prop-2-enoxyhex-4-enoate
SMILESC=CCOC/C=C\C[C@](C)(NCc1ccccc1)C(=O)OC
InChIInChI=1S/C18H25NO3/c1-4-13-22-14-9-8-12-18(2,17(20)21-3)19-15-16-10-6-5-7-11-16/h4-11,19H,1,12-15H2,2-3H3/b9-8-/t18-/m0/s1
InChIKeyXBLPCCGVMLGGPF-GIFJBRJJSA-N
MW303.40 g/mol
LogP2.86
Rot. Bonds10

About methyl (Z,2S)-2-(benzylamino)-2-methyl-6-prop-2-enoxyhex-4-enoate

methyl (Z,2S)-2-(benzylamino)-2-methyl-6-prop-2-enoxyhex-4-enoate (PubChem CID 162417461) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl (Z,2S)-2-(benzylamino)-2-methyl-6-prop-2-enoxyhex-4-enoate.

Molecular Properties

Compound Namemethyl (Z,2S)-2-(benzylamino)-2-methyl-6-prop-2-enoxyhex-4-enoate
PubChem CID162417461
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namemethyl (Z,2S)-2-(benzylamino)-2-methyl-6-prop-2-enoxyhex-4-enoate
SMILESC=CCOC/C=C\C[C@](C)(NCc1ccccc1)C(=O)OC
InChIInChI=1S/C18H25NO3/c1-4-13-22-14-9-8-12-18(2,17(20)21-3)19-15-16-10-6-5-7-11-16/h4-11,19H,1,12-15H2,2-3H3/b9-8-/t18-/m0/s1
InChIKeyXBLPCCGVMLGGPF-GIFJBRJJSA-N
XLogP2.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z,2S)-2-(benzylamino)-2-methyl-6-prop-2-enoxyhex-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z,2S)-2-(benzylamino)-2-methyl-6-prop-2-enoxyhex-4-enoate?
The IUPAC name of methyl (Z,2S)-2-(benzylamino)-2-methyl-6-prop-2-enoxyhex-4-enoate (CID 162417461) is methyl (Z,2S)-2-(benzylamino)-2-methyl-6-prop-2-enoxyhex-4-enoate.
What is the SMILES notation for methyl (Z,2S)-2-(benzylamino)-2-methyl-6-prop-2-enoxyhex-4-enoate?
The canonical SMILES for methyl (Z,2S)-2-(benzylamino)-2-methyl-6-prop-2-enoxyhex-4-enoate is C=CCOC/C=C\C[C@](C)(NCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (Z,2S)-2-(benzylamino)-2-methyl-6-prop-2-enoxyhex-4-enoate?
The InChIKey is XBLPCCGVMLGGPF-GIFJBRJJSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-13-22-14-9-8-12-18(2,17(20)21-3)19-15-16-10-6-5-7-11-16/h4-11,19H,1,12-15H2,2-3H3/b9-8-/t18-/m0/s1.
What are the key properties of methyl (Z,2S)-2-(benzylamino)-2-methyl-6-prop-2-enoxyhex-4-enoate?
methyl (Z,2S)-2-(benzylamino)-2-methyl-6-prop-2-enoxyhex-4-enoate has a molecular weight of 303.40 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2S)-2-(benzylamino)-2-methyl-6-prop-2-enoxyhex-4-enoate is sourced from PubChem (CID 162417461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).