benzyl 3,3-difluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminohex-5-enoate

C22H23F2NO3 — CID 101409764

IUPACbenzyl 3,3-difluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminohex-5-enoate
SMILESC=CCC(F)(F)/C(=N/[C@@H](COC)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H23F2NO3/c1-3-14-22(23,24)20(21(26)28-15-17-10-6-4-7-11-17)25-19(16-27-2)18-12-8-5-9-13-18/h3-13,19H,1,14-16H2,2H3/b25-20+/t19-/m0/s1
InChIKeyLIKXKOPNVVYSHV-UINQJLALSA-N
MW387.43 g/mol
LogP4.77
Rot. Bonds10

About benzyl 3,3-difluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminohex-5-enoate

benzyl 3,3-difluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminohex-5-enoate (PubChem CID 101409764) has the molecular formula C22H23F2NO3 and a molecular weight of 387.43 g/mol. Its IUPAC name is benzyl 3,3-difluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminohex-5-enoate.

Molecular Properties

Compound Namebenzyl 3,3-difluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminohex-5-enoate
PubChem CID101409764
Molecular FormulaC22H23F2NO3
Molecular Weight387.43 g/mol
Exact Mass387.16
IUPAC Namebenzyl 3,3-difluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminohex-5-enoate
SMILESC=CCC(F)(F)/C(=N/[C@@H](COC)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H23F2NO3/c1-3-14-22(23,24)20(21(26)28-15-17-10-6-4-7-11-17)25-19(16-27-2)18-12-8-5-9-13-18/h3-13,19H,1,14-16H2,2H3/b25-20+/t19-/m0/s1
InChIKeyLIKXKOPNVVYSHV-UINQJLALSA-N
XLogP4.77
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2R)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate
CID 102257840
benzyl 2-(2-methoxyethoxy)prop-2-enoate
CID 141018088
dibenzyl 2-phenyl-2-prop-2-enylpropanedioate
CID 171777576
benzyl 2-(3-prop-2-enylphenyl)propanoate
CID 70399092
dibenzyl 2-(2-methoxyethyl)propanedioate
CID 54144551
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
[(2R)-3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enyl] pent-4-enoate
CID 23659865
methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate
CID 15287714
methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
CID 14561229
benzyl 2-amino-4-methoxybutanoate
CID 62479875
benzyl (2S)-2-(prop-2-enylamino)propanoate
CID 10922005
2-amino-3-methoxy-N-(1-phenyl-2-phenylmethoxyethyl)propanamide;hydrochloride
CID 120990600

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-difluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminohex-5-enoate?
The IUPAC name of benzyl 3,3-difluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminohex-5-enoate (CID 101409764) is benzyl 3,3-difluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminohex-5-enoate.
What is the SMILES notation for benzyl 3,3-difluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminohex-5-enoate?
The canonical SMILES for benzyl 3,3-difluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminohex-5-enoate is C=CCC(F)(F)/C(=N/[C@@H](COC)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3,3-difluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminohex-5-enoate?
The InChIKey is LIKXKOPNVVYSHV-UINQJLALSA-N. The full InChI is InChI=1S/C22H23F2NO3/c1-3-14-22(23,24)20(21(26)28-15-17-10-6-4-7-11-17)25-19(16-27-2)18-12-8-5-9-13-18/h3-13,19H,1,14-16H2,2H3/b25-20+/t19-/m0/s1.
What are the key properties of benzyl 3,3-difluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminohex-5-enoate?
benzyl 3,3-difluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminohex-5-enoate has a molecular weight of 387.43 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-difluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminohex-5-enoate is sourced from PubChem (CID 101409764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).