methyl 3,3-difluoro-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxycarbonylamino)pent-4-enoate

C18H23F2NO7 — CID 10573222

IUPACmethyl 3,3-difluoro-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=C(OCOCCOC)C(F)(F)C(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C18H23F2NO7/c1-13(28-12-26-10-9-24-2)18(19,20)15(16(22)25-3)21-17(23)27-11-14-7-5-4-6-8-14/h4-8,15H,1,9-12H2,2-3H3,(H,21,23)
InChIKeyZUUCULDNSJSEEI-UHFFFAOYSA-N
MW403.38 g/mol
LogP2.24
Rot. Bonds12

About methyl 3,3-difluoro-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxycarbonylamino)pent-4-enoate

methyl 3,3-difluoro-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 10573222) has the molecular formula C18H23F2NO7 and a molecular weight of 403.38 g/mol. Its IUPAC name is methyl 3,3-difluoro-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxycarbonylamino)pent-4-enoate
PubChem CID10573222
Molecular FormulaC18H23F2NO7
Molecular Weight403.38 g/mol
Exact Mass403.14
IUPAC Namemethyl 3,3-difluoro-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=C(OCOCCOC)C(F)(F)C(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C18H23F2NO7/c1-13(28-12-26-10-9-24-2)18(19,20)15(16(22)25-3)21-17(23)27-11-14-7-5-4-6-8-14/h4-8,15H,1,9-12H2,2-3H3,(H,21,23)
InChIKeyZUUCULDNSJSEEI-UHFFFAOYSA-N
XLogP2.24
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Leucine, N-carboxy-, N-benzyl 1-vinyl ester
CID 3048969
4-(Benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid
CID 4450951
(3S)-4-(benzyloxy)-3-(((tert-butoxy)carbonyl)amino)-4-oxobutanoic acid
CID 7017887
Alanine, N-benzyloxycarbonyl-3-vinyloxycarbonyl-, vinyl ester, L-
CID 52107
2-{[(Benzyloxy)carbonyl]amino}-4-methoxybutanoic acid
CID 62479111
Ethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate
CID 10042090
benzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate
CID 102348564
Ctk4F9319
CID 10541570
Boc-D-Asp-OBzl
CID 11759109
Methyl 2-([(benzyloxy)carbonyl]amino)butanoate
CID 562283
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
Ethyl 2-{[(benzyloxy)carbonyl]amino}pent-4-enoate
CID 10956795

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The IUPAC name of methyl 3,3-difluoro-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 10573222) is methyl 3,3-difluoro-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for methyl 3,3-difluoro-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The canonical SMILES for methyl 3,3-difluoro-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxycarbonylamino)pent-4-enoate is C=C(OCOCCOC)C(F)(F)C(NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3,3-difluoro-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The InChIKey is ZUUCULDNSJSEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO7/c1-13(28-12-26-10-9-24-2)18(19,20)15(16(22)25-3)21-17(23)27-11-14-7-5-4-6-8-14/h4-8,15H,1,9-12H2,2-3H3,(H,21,23).
What are the key properties of methyl 3,3-difluoro-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
methyl 3,3-difluoro-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 403.38 g/mol, XLogP of 2.24, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 10573222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).