dibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate

C25H31NO6 — CID 137295477

IUPACdibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1[C@H]2C=CC3(O2)[C@H](C(=O)OCCCC)N(Cc2ccccc2)C(=O)[C@@H]13
InChIInChI=1S/C25H31NO6/c1-3-5-14-30-23(28)19-18-12-13-25(32-18)20(19)22(27)26(16-17-10-8-7-9-11-17)21(25)24(29)31-15-6-4-2/h7-13,18-21H,3-6,14-16H2,1-2H3/t18-,19-,20-,21+,25?/m1/s1
InChIKeyYFIBLPZWSMGEQM-SMIGFMFVSA-N
MW441.52 g/mol
LogP3.02
Rot. Bonds10

About dibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate

dibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate (PubChem CID 137295477) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is dibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate.

Molecular Properties

Compound Namedibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate
PubChem CID137295477
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Namedibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1[C@H]2C=CC3(O2)[C@H](C(=O)OCCCC)N(Cc2ccccc2)C(=O)[C@@H]13
InChIInChI=1S/C25H31NO6/c1-3-5-14-30-23(28)19-18-12-13-25(32-18)20(19)22(27)26(16-17-10-8-7-9-11-17)21(25)24(29)31-15-6-4-2/h7-13,18-21H,3-6,14-16H2,1-2H3/t18-,19-,20-,21+,25?/m1/s1
InChIKeyYFIBLPZWSMGEQM-SMIGFMFVSA-N
XLogP3.02
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate with MolForge

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Related Compounds

butyl (5S,6R,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 91654043
butyl (1S,5R,6S,7S)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18389660
propyl (1S,5R,6S,7S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 21174043
(1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110824
(1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668496
3-benzyl-2-N-cyclohexyl-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3228451
butyl (1S,5R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 5389835
butyl (1R,5R,6R,7S)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163065515
butyl (1S,5R,6R,7S)-3-(2-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18390194
butyl (1R,5R,6S,7S)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163065514
pentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 21174168
(1S,2R,5R,6R,7S)-3-benzyl-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748480

Frequently Asked Questions

What is the IUPAC name of dibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate?
The IUPAC name of dibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate (CID 137295477) is dibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate.
What is the SMILES notation for dibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate?
The canonical SMILES for dibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate is CCCCOC(=O)[C@@H]1[C@H]2C=CC3(O2)[C@H](C(=O)OCCCC)N(Cc2ccccc2)C(=O)[C@@H]13.
What is the InChIKey of dibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate?
The InChIKey is YFIBLPZWSMGEQM-SMIGFMFVSA-N. The full InChI is InChI=1S/C25H31NO6/c1-3-5-14-30-23(28)19-18-12-13-25(32-18)20(19)22(27)26(16-17-10-8-7-9-11-17)21(25)24(29)31-15-6-4-2/h7-13,18-21H,3-6,14-16H2,1-2H3/t18-,19-,20-,21+,25?/m1/s1.
What are the key properties of dibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate?
dibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate has a molecular weight of 441.52 g/mol, XLogP of 3.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (2R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxylate is sourced from PubChem (CID 137295477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).