9-O-tert-butyl 10-O-methyl 10-(3-chloropropyl)-4-oxa-3,9-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-9,10-dicarboxylate

C18H25ClN2O5 — CID 164922646

IUPAC9-O-tert-butyl 10-O-methyl 10-(3-chloropropyl)-4-oxa-3,9-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-9,10-dicarboxylate
SMILESCOC(=O)C1(CCCCl)CC2c3nocc3CC2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25ClN2O5/c1-17(2,3)26-16(23)21-13-8-11-10-25-20-14(11)12(13)9-18(21,6-5-7-19)15(22)24-4/h10,12-13H,5-9H2,1-4H3
InChIKeyPHSZVGVGGXYDDZ-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.25
Rot. Bonds4

About 9-O-tert-butyl 10-O-methyl 10-(3-chloropropyl)-4-oxa-3,9-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-9,10-dicarboxylate

9-O-tert-butyl 10-O-methyl 10-(3-chloropropyl)-4-oxa-3,9-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-9,10-dicarboxylate (PubChem CID 164922646) has the molecular formula C18H25ClN2O5 and a molecular weight of 384.86 g/mol. Its IUPAC name is 9-O-tert-butyl 10-O-methyl 10-(3-chloropropyl)-4-oxa-3,9-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-9,10-dicarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 10-O-methyl 10-(3-chloropropyl)-4-oxa-3,9-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-9,10-dicarboxylate
PubChem CID164922646
Molecular FormulaC18H25ClN2O5
Molecular Weight384.86 g/mol
Exact Mass384.15
IUPAC Name9-O-tert-butyl 10-O-methyl 10-(3-chloropropyl)-4-oxa-3,9-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-9,10-dicarboxylate
SMILESCOC(=O)C1(CCCCl)CC2c3nocc3CC2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25ClN2O5/c1-17(2,3)26-16(23)21-13-8-11-10-25-20-14(11)12(13)9-18(21,6-5-7-19)15(22)24-4/h10,12-13H,5-9H2,1-4H3
InChIKeyPHSZVGVGGXYDDZ-UHFFFAOYSA-N
XLogP3.25
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-O-tert-butyl 10-O-methyl 10-(3-chloropropyl)-4-oxa-3,9-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-9,10-dicarboxylate with MolForge

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Related Compounds

6-(Methoxymethyl)-11-oxa-2,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-9,12-diene
CID 164922467
Methyl 11-oxa-2,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-9,12-diene-6-carboxylate
CID 164922758
Ethane;6-(ethoxymethyl)-11-oxa-2,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-9,12-diene
CID 164922763
6-[(2-Methylpropan-2-yl)oxymethyl]-11-oxa-2,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-9,12-diene
CID 171590841
6-[(2-Methylpropan-2-yl)oxymethyl]-11-oxa-2,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-9,12-diene
CID 171590868

Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 10-O-methyl 10-(3-chloropropyl)-4-oxa-3,9-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-9,10-dicarboxylate?
The IUPAC name of 9-O-tert-butyl 10-O-methyl 10-(3-chloropropyl)-4-oxa-3,9-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-9,10-dicarboxylate (CID 164922646) is 9-O-tert-butyl 10-O-methyl 10-(3-chloropropyl)-4-oxa-3,9-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-9,10-dicarboxylate.
What is the SMILES notation for 9-O-tert-butyl 10-O-methyl 10-(3-chloropropyl)-4-oxa-3,9-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-9,10-dicarboxylate?
The canonical SMILES for 9-O-tert-butyl 10-O-methyl 10-(3-chloropropyl)-4-oxa-3,9-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-9,10-dicarboxylate is COC(=O)C1(CCCCl)CC2c3nocc3CC2N1C(=O)OC(C)(C)C.
What is the InChIKey of 9-O-tert-butyl 10-O-methyl 10-(3-chloropropyl)-4-oxa-3,9-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-9,10-dicarboxylate?
The InChIKey is PHSZVGVGGXYDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O5/c1-17(2,3)26-16(23)21-13-8-11-10-25-20-14(11)12(13)9-18(21,6-5-7-19)15(22)24-4/h10,12-13H,5-9H2,1-4H3.
What are the key properties of 9-O-tert-butyl 10-O-methyl 10-(3-chloropropyl)-4-oxa-3,9-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-9,10-dicarboxylate?
9-O-tert-butyl 10-O-methyl 10-(3-chloropropyl)-4-oxa-3,9-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-9,10-dicarboxylate has a molecular weight of 384.86 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 10-O-methyl 10-(3-chloropropyl)-4-oxa-3,9-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-9,10-dicarboxylate is sourced from PubChem (CID 164922646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).