2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate

C25H35F2NO7 — CID 157240132

IUPAC2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate
SMILESCOC(=O)C1C2CC3C1C(=O)N(C(C)(C)C)C3C2OC(=O)C1CCCCC1C(=O)OCC(C)(F)F
InChIInChI=1S/C25H35F2NO7/c1-24(2,3)28-18-14-10-15(17(23(32)33-5)16(14)20(28)29)19(18)35-22(31)13-9-7-6-8-12(13)21(30)34-11-25(4,26)27/h12-19H,6-11H2,1-5H3
InChIKeyZQHHQMKNOUQRIF-UHFFFAOYSA-N
MW499.55 g/mol
LogP2.97
Rot. Bonds6

About 2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate

2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate (PubChem CID 157240132) has the molecular formula C25H35F2NO7 and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate
PubChem CID157240132
Molecular FormulaC25H35F2NO7
Molecular Weight499.55 g/mol
Exact Mass499.24
IUPAC Name2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate
SMILESCOC(=O)C1C2CC3C1C(=O)N(C(C)(C)C)C3C2OC(=O)C1CCCCC1C(=O)OCC(C)(F)F
InChIInChI=1S/C25H35F2NO7/c1-24(2,3)28-18-14-10-15(17(23(32)33-5)16(14)20(28)29)19(18)35-22(31)13-9-7-6-8-12(13)21(30)34-11-25(4,26)27/h12-19H,6-11H2,1-5H3
InChIKeyZQHHQMKNOUQRIF-UHFFFAOYSA-N
XLogP2.97
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate with MolForge

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Related Compounds

3,3-difluorobutan-2-yl 4-tert-butyl-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 146557852
2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488231
2-[2-(cyclooctanecarbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488149
2-[4-acetyl-2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488193
2-[2-(adamantane-1-carbonyloxy)-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153487963
2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488059
2-(2-acetyloxy-4-tert-butyl-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 153488187
2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 122663896
methyl 2-(2-amino-2-ethyl-4,4-dimethylpentanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 145198447
2,2,3,3,3-pentafluoropropyl 2-(7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918607
2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 146557967
2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate
CID 147126734

Frequently Asked Questions

What is the IUPAC name of 2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate (CID 157240132) is 2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate is COC(=O)C1C2CC3C1C(=O)N(C(C)(C)C)C3C2OC(=O)C1CCCCC1C(=O)OCC(C)(F)F.
What is the InChIKey of 2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is ZQHHQMKNOUQRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2NO7/c1-24(2,3)28-18-14-10-15(17(23(32)33-5)16(14)20(28)29)19(18)35-22(31)13-9-7-6-8-12(13)21(30)34-11-25(4,26)27/h12-19H,6-11H2,1-5H3.
What are the key properties of 2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate?
2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 499.55 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(4-tert-butyl-9-methoxycarbonyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(2,2-difluoropropyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 157240132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).