acetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate

C29H32F2N4O11 — CID 123649714

IUPACacetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
SMILESCC(=O)OCOC(=O)C1C(Cc2ccnc(NCOCOC(=O)C(C)C)c2)C(=O)N1C(=O)NC(C)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C29H32F2N4O11/c1-15(2)26(38)43-13-41-12-33-23-10-18(7-8-32-23)9-20-24(27(39)44-14-42-17(4)36)35(25(20)37)28(40)34-16(3)19-5-6-21-22(11-19)46-29(30,31)45-21/h5-8,10-11,15-16,20,24H,9,12-14H2,1-4H3,(H,32,33)(H,34,40)
InChIKeyCODLKXIVPUVZLD-UHFFFAOYSA-N
MW650.59 g/mol
LogP2.85
Rot. Bonds13

About acetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate

acetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (PubChem CID 123649714) has the molecular formula C29H32F2N4O11 and a molecular weight of 650.59 g/mol. Its IUPAC name is acetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
PubChem CID123649714
Molecular FormulaC29H32F2N4O11
Molecular Weight650.59 g/mol
Exact Mass650.20
IUPAC Nameacetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
SMILESCC(=O)OCOC(=O)C1C(Cc2ccnc(NCOCOC(=O)C(C)C)c2)C(=O)N1C(=O)NC(C)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C29H32F2N4O11/c1-15(2)26(38)43-13-41-12-33-23-10-18(7-8-32-23)9-20-24(27(39)44-14-42-17(4)36)35(25(20)37)28(40)34-16(3)19-5-6-21-22(11-19)46-29(30,31)45-21/h5-8,10-11,15-16,20,24H,9,12-14H2,1-4H3,(H,32,33)(H,34,40)
InChIKeyCODLKXIVPUVZLD-UHFFFAOYSA-N
XLogP2.85
TPSA180.92 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.59
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of acetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (CID 123649714) is acetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for acetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for acetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is CC(=O)OCOC(=O)C1C(Cc2ccnc(NCOCOC(=O)C(C)C)c2)C(=O)N1C(=O)NC(C)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of acetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is CODLKXIVPUVZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N4O11/c1-15(2)26(38)43-13-41-12-33-23-10-18(7-8-32-23)9-20-24(27(39)44-14-42-17(4)36)35(25(20)37)28(40)34-16(3)19-5-6-21-22(11-19)46-29(30,31)45-21/h5-8,10-11,15-16,20,24H,9,12-14H2,1-4H3,(H,32,33)(H,34,40).
What are the key properties of acetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
acetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 650.59 g/mol, XLogP of 2.85, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 123649714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).