benzoic acid;ditert-butyl 8-cyclononyl-7-hydroxy-7-methyl-1,5-diazonane-1,5-dicarboxylate

C34H56N2O7 — CID 18504737

IUPACbenzoic acid;ditert-butyl 8-cyclononyl-7-hydroxy-7-methyl-1,5-diazonane-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CC(C)(O)C(C2CCCCCCCC2)C1.O=C(O)c1ccccc1
InChIInChI=1S/C27H50N2O5.C7H6O2/c1-25(2,3)33-23(30)28-17-14-18-29(24(31)34-26(4,5)6)20-27(7,32)22(19-28)21-15-12-10-8-9-11-13-16-21;8-7(9)6-4-2-1-3-5-6/h21-22,32H,8-20H2,1-7H3;1-5H,(H,8,9)
InChIKeyGRTGTJJLJSAMOG-UHFFFAOYSA-N
MW604.83 g/mol
LogP7.37
Rot. Bonds2

About benzoic acid;ditert-butyl 8-cyclononyl-7-hydroxy-7-methyl-1,5-diazonane-1,5-dicarboxylate

benzoic acid;ditert-butyl 8-cyclononyl-7-hydroxy-7-methyl-1,5-diazonane-1,5-dicarboxylate (PubChem CID 18504737) has the molecular formula C34H56N2O7 and a molecular weight of 604.83 g/mol. Its IUPAC name is benzoic acid;ditert-butyl 8-cyclononyl-7-hydroxy-7-methyl-1,5-diazonane-1,5-dicarboxylate.

Molecular Properties

Compound Namebenzoic acid;ditert-butyl 8-cyclononyl-7-hydroxy-7-methyl-1,5-diazonane-1,5-dicarboxylate
PubChem CID18504737
Molecular FormulaC34H56N2O7
Molecular Weight604.83 g/mol
Exact Mass604.41
IUPAC Namebenzoic acid;ditert-butyl 8-cyclononyl-7-hydroxy-7-methyl-1,5-diazonane-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CC(C)(O)C(C2CCCCCCCC2)C1.O=C(O)c1ccccc1
InChIInChI=1S/C27H50N2O5.C7H6O2/c1-25(2,3)33-23(30)28-17-14-18-29(24(31)34-26(4,5)6)20-27(7,32)22(19-28)21-15-12-10-8-9-11-13-16-21;8-7(9)6-4-2-1-3-5-6/h21-22,32H,8-20H2,1-7H3;1-5H,(H,8,9)
InChIKeyGRTGTJJLJSAMOG-UHFFFAOYSA-N
XLogP7.37
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.83
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 3-hydroxyazepane-1-carboxylate;toluene
CID 156749659
tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
CID 121146182
1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate
CID 55443327
(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid
CID 67333470
tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
CID 54255265
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate
CID 161233152
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133

Frequently Asked Questions

What is the IUPAC name of benzoic acid;ditert-butyl 8-cyclononyl-7-hydroxy-7-methyl-1,5-diazonane-1,5-dicarboxylate?
The IUPAC name of benzoic acid;ditert-butyl 8-cyclononyl-7-hydroxy-7-methyl-1,5-diazonane-1,5-dicarboxylate (CID 18504737) is benzoic acid;ditert-butyl 8-cyclononyl-7-hydroxy-7-methyl-1,5-diazonane-1,5-dicarboxylate.
What is the SMILES notation for benzoic acid;ditert-butyl 8-cyclononyl-7-hydroxy-7-methyl-1,5-diazonane-1,5-dicarboxylate?
The canonical SMILES for benzoic acid;ditert-butyl 8-cyclononyl-7-hydroxy-7-methyl-1,5-diazonane-1,5-dicarboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CC(C)(O)C(C2CCCCCCCC2)C1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;ditert-butyl 8-cyclononyl-7-hydroxy-7-methyl-1,5-diazonane-1,5-dicarboxylate?
The InChIKey is GRTGTJJLJSAMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2O5.C7H6O2/c1-25(2,3)33-23(30)28-17-14-18-29(24(31)34-26(4,5)6)20-27(7,32)22(19-28)21-15-12-10-8-9-11-13-16-21;8-7(9)6-4-2-1-3-5-6/h21-22,32H,8-20H2,1-7H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;ditert-butyl 8-cyclononyl-7-hydroxy-7-methyl-1,5-diazonane-1,5-dicarboxylate?
benzoic acid;ditert-butyl 8-cyclononyl-7-hydroxy-7-methyl-1,5-diazonane-1,5-dicarboxylate has a molecular weight of 604.83 g/mol, XLogP of 7.37, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;ditert-butyl 8-cyclononyl-7-hydroxy-7-methyl-1,5-diazonane-1,5-dicarboxylate is sourced from PubChem (CID 18504737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).