methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate

C17H23NO3 — CID 59990288

IUPACmethyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate
SMILESC=CC(CCC/C=N/[C@H](C)c1ccccc1)OC(=O)OC
InChIInChI=1S/C17H23NO3/c1-4-16(21-17(19)20-3)12-8-9-13-18-14(2)15-10-6-5-7-11-15/h4-7,10-11,13-14,16H,1,8-9,12H2,2-3H3/b18-13+/t14-,16?/m1/s1
InChIKeyZHQJERSOYSHRDT-FHRFKOKLSA-N
MW289.38 g/mol
LogP4.33
Rot. Bonds8

About methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate

methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate (PubChem CID 59990288) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate.

Molecular Properties

Compound Namemethyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate
PubChem CID59990288
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate
SMILESC=CC(CCC/C=N/[C@H](C)c1ccccc1)OC(=O)OC
InChIInChI=1S/C17H23NO3/c1-4-16(21-17(19)20-3)12-8-9-13-18-14(2)15-10-6-5-7-11-15/h4-7,10-11,13-14,16H,1,8-9,12H2,2-3H3/b18-13+/t14-,16?/m1/s1
InChIKeyZHQJERSOYSHRDT-FHRFKOKLSA-N
XLogP4.33
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate with MolForge

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

Launch Full Analysis

Related Compounds

2-methoxycarbonyloxybut-3-enyl benzoate
CID 102200830
methyl [(3S)-5-methylhex-1-en-3-yl] carbonate
CID 102073385
4-methyl-N-[(1S)-1-phenylethyl]octan-1-imine
CID 100967564
[(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate
CID 101333551
dodeca-1,7,11-trien-3-yl benzoate
CID 154146161
N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]ethane-1,2-diimine
CID 148629310
propan-2-yl 2-[(1R)-1-phenylethyl]iminoacetate
CID 101214248
methyl (3S)-3-phenylpent-4-enoate
CID 10511884
1-(2-formylphenyl)but-3-en-2-yl methyl carbonate
CID 20765022
[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102238795
methyl (2S)-2-(butylideneamino)-2-phenylacetate
CID 15012218
2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid
CID 158297931

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate?
The IUPAC name of methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate (CID 59990288) is methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate.
What is the SMILES notation for methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate?
The canonical SMILES for methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate is C=CC(CCC/C=N/[C@H](C)c1ccccc1)OC(=O)OC.
What is the InChIKey of methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate?
The InChIKey is ZHQJERSOYSHRDT-FHRFKOKLSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-16(21-17(19)20-3)12-8-9-13-18-14(2)15-10-6-5-7-11-15/h4-7,10-11,13-14,16H,1,8-9,12H2,2-3H3/b18-13+/t14-,16?/m1/s1.
What are the key properties of methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate?
methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate has a molecular weight of 289.38 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate is sourced from PubChem (CID 59990288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).