benzyl (1S,5R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C19H21NO4 — CID 5389809

IUPACbenzyl (1S,5R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)N1C[C@@]23C=C[C@@H](O2)C(C(=O)OCc2ccccc2)[C@H]3C1=O
InChIInChI=1S/C19H21NO4/c1-12(2)20-11-19-9-8-14(24-19)15(16(19)17(20)21)18(22)23-10-13-6-4-3-5-7-13/h3-9,12,14-16H,10-11H2,1-2H3/t14-,15?,16+,19-/m1/s1
InChIKeyYYCUEGFWOZNMGC-QBKPQXPVSA-N
MW327.38 g/mol
LogP1.92
Rot. Bonds4

About benzyl (1S,5R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

benzyl (1S,5R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 5389809) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is benzyl (1S,5R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID5389809
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namebenzyl (1S,5R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)N1C[C@@]23C=C[C@@H](O2)C(C(=O)OCc2ccccc2)[C@H]3C1=O
InChIInChI=1S/C19H21NO4/c1-12(2)20-11-19-9-8-14(24-19)15(16(19)17(20)21)18(22)23-10-13-6-4-3-5-7-13/h3-9,12,14-16H,10-11H2,1-2H3/t14-,15?,16+,19-/m1/s1
InChIKeyYYCUEGFWOZNMGC-QBKPQXPVSA-N
XLogP1.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of benzyl (1S,5R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 5389809) is benzyl (1S,5R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for benzyl (1S,5R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for benzyl (1S,5R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CC(C)N1C[C@@]23C=C[C@@H](O2)C(C(=O)OCc2ccccc2)[C@H]3C1=O.
What is the InChIKey of benzyl (1S,5R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is YYCUEGFWOZNMGC-QBKPQXPVSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12(2)20-11-19-9-8-14(24-19)15(16(19)17(20)21)18(22)23-10-13-6-4-3-5-7-13/h3-9,12,14-16H,10-11H2,1-2H3/t14-,15?,16+,19-/m1/s1.
What are the key properties of benzyl (1S,5R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
benzyl (1S,5R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 5389809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).