[1,1-difluoro-2-(2-methoxyethoxymethoxy)-4,4-dimethylpent-1-en-3-yl] 2-(phenylmethoxycarbonylamino)acetate

C21H29F2NO7 — CID 10837050

IUPAC[1,1-difluoro-2-(2-methoxyethoxymethoxy)-4,4-dimethylpent-1-en-3-yl] 2-(phenylmethoxycarbonylamino)acetate
SMILESCOCCOCOC(=C(F)F)C(OC(=O)CNC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C21H29F2NO7/c1-21(2,3)18(17(19(22)23)30-14-28-11-10-27-4)31-16(25)12-24-20(26)29-13-15-8-6-5-7-9-15/h5-9,18H,10-14H2,1-4H3,(H,24,26)
InChIKeyIXISIDGYHRCBCZ-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.62
Rot. Bonds12

About [1,1-difluoro-2-(2-methoxyethoxymethoxy)-4,4-dimethylpent-1-en-3-yl] 2-(phenylmethoxycarbonylamino)acetate

[1,1-difluoro-2-(2-methoxyethoxymethoxy)-4,4-dimethylpent-1-en-3-yl] 2-(phenylmethoxycarbonylamino)acetate (PubChem CID 10837050) has the molecular formula C21H29F2NO7 and a molecular weight of 445.46 g/mol. Its IUPAC name is [1,1-difluoro-2-(2-methoxyethoxymethoxy)-4,4-dimethylpent-1-en-3-yl] 2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name[1,1-difluoro-2-(2-methoxyethoxymethoxy)-4,4-dimethylpent-1-en-3-yl] 2-(phenylmethoxycarbonylamino)acetate
PubChem CID10837050
Molecular FormulaC21H29F2NO7
Molecular Weight445.46 g/mol
Exact Mass445.19
IUPAC Name[1,1-difluoro-2-(2-methoxyethoxymethoxy)-4,4-dimethylpent-1-en-3-yl] 2-(phenylmethoxycarbonylamino)acetate
SMILESCOCCOCOC(=C(F)F)C(OC(=O)CNC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C21H29F2NO7/c1-21(2,3)18(17(19(22)23)30-14-28-11-10-27-4)31-16(25)12-24-20(26)29-13-15-8-6-5-7-9-15/h5-9,18H,10-14H2,1-4H3,(H,24,26)
InChIKeyIXISIDGYHRCBCZ-UHFFFAOYSA-N
XLogP3.62
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.62
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'}

Analyze [1,1-difluoro-2-(2-methoxyethoxymethoxy)-4,4-dimethylpent-1-en-3-yl] 2-(phenylmethoxycarbonylamino)acetate with MolForge

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Related Compounds

diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate
CID 3059726
(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 70836748
2-hydroxypropyl 2-(phenylmethoxycarbonylamino)acetate
CID 151400994
methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate
CID 102434309
benzyl N-[2-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126009561
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate
CID 138694418
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
cyanomethyl 2-(phenylmethoxycarbonylamino)acetate
CID 17936
benzyl N-[(2S)-2-(2-methoxyethylamino)propyl]carbamate
CID 167763104
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-[5-(methoxymethoxy)-2-methylpentan-2-yl]carbamate
CID 57386791

Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-2-(2-methoxyethoxymethoxy)-4,4-dimethylpent-1-en-3-yl] 2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of [1,1-difluoro-2-(2-methoxyethoxymethoxy)-4,4-dimethylpent-1-en-3-yl] 2-(phenylmethoxycarbonylamino)acetate (CID 10837050) is [1,1-difluoro-2-(2-methoxyethoxymethoxy)-4,4-dimethylpent-1-en-3-yl] 2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for [1,1-difluoro-2-(2-methoxyethoxymethoxy)-4,4-dimethylpent-1-en-3-yl] 2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for [1,1-difluoro-2-(2-methoxyethoxymethoxy)-4,4-dimethylpent-1-en-3-yl] 2-(phenylmethoxycarbonylamino)acetate is COCCOCOC(=C(F)F)C(OC(=O)CNC(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of [1,1-difluoro-2-(2-methoxyethoxymethoxy)-4,4-dimethylpent-1-en-3-yl] 2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is IXISIDGYHRCBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2NO7/c1-21(2,3)18(17(19(22)23)30-14-28-11-10-27-4)31-16(25)12-24-20(26)29-13-15-8-6-5-7-9-15/h5-9,18H,10-14H2,1-4H3,(H,24,26).
What are the key properties of [1,1-difluoro-2-(2-methoxyethoxymethoxy)-4,4-dimethylpent-1-en-3-yl] 2-(phenylmethoxycarbonylamino)acetate?
[1,1-difluoro-2-(2-methoxyethoxymethoxy)-4,4-dimethylpent-1-en-3-yl] 2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 445.46 g/mol, XLogP of 3.62, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-2-(2-methoxyethoxymethoxy)-4,4-dimethylpent-1-en-3-yl] 2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 10837050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).