propyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C25H25NO4 — CID 100809893

IUPACpropyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCOC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(C(c4ccccc4)c4ccccc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C25H25NO4/c1-2-15-29-24(28)20-19-13-14-25(30-19)16-26(23(27)21(20)25)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,19-22H,2,15-16H2,1H3/t19-,20+,21-,25+/m1/s1
InChIKeyWFWZUJHWDQHSNP-QDMVCWPOSA-N
MW403.48 g/mol
LogP3.51
Rot. Bonds6

About propyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

propyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 100809893) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is propyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namepropyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID100809893
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Namepropyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCOC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(C(c4ccccc4)c4ccccc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C25H25NO4/c1-2-15-29-24(28)20-19-13-14-25(30-19)16-26(23(27)21(20)25)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,19-22H,2,15-16H2,1H3/t19-,20+,21-,25+/m1/s1
InChIKeyWFWZUJHWDQHSNP-QDMVCWPOSA-N
XLogP3.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

propyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100809892
ethyl (5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 91654067
propyl (1R,5S,6R,7R)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98144193
benzyl (1R,5R,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124714764
benzyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100821587
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 (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
propyl (1S,5R,6S,7R)-3-[(2S)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11907490
ethyl (1S,5R,6S,7S)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350464
propyl (1S,5R,6R,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18389857
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
propyl (1R,5R,6S,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124723915

Frequently Asked Questions

What is the IUPAC name of propyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of propyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 100809893) is propyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for propyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for propyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCCOC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(C(c4ccccc4)c4ccccc4)C(=O)[C@@H]13)O2.
What is the InChIKey of propyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is WFWZUJHWDQHSNP-QDMVCWPOSA-N. The full InChI is InChI=1S/C25H25NO4/c1-2-15-29-24(28)20-19-13-14-25(30-19)16-26(23(27)21(20)25)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,19-22H,2,15-16H2,1H3/t19-,20+,21-,25+/m1/s1.
What are the key properties of propyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
propyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 100809893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).