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

C23H21NO5 — CID 6575571

IUPACbenzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)OCc3ccccc3)[C@@H]4C2=O)cc1
InChIInChI=1S/C23H21NO5/c1-27-17-9-7-16(8-10-17)24-14-23-12-11-18(29-23)19(20(23)21(24)25)22(26)28-13-15-5-3-2-4-6-15/h2-12,18-20H,13-14H2,1H3/t18-,19+,20-,23-/m1/s1
InChIKeyFGCRNGIMEMHLIU-VLVHOKLOSA-N
MW391.42 g/mol
LogP2.72
Rot. Bonds5

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

benzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 6575571) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is benzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID6575571
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Namebenzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)OCc3ccccc3)[C@@H]4C2=O)cc1
InChIInChI=1S/C23H21NO5/c1-27-17-9-7-16(8-10-17)24-14-23-12-11-18(29-23)19(20(23)21(24)25)22(26)28-13-15-5-3-2-4-6-15/h2-12,18-20H,13-14H2,1H3/t18-,19+,20-,23-/m1/s1
InChIKeyFGCRNGIMEMHLIU-VLVHOKLOSA-N
XLogP2.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R,5S,6R,7S)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 2036968
benzyl (1R,5R,6R,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124713985
benzyl (1R,5R,6S,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124713986
benzyl (1S,5R,6R,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 1002223
methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310371
2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 4254107
benzyl (1R,5S,6R,7S)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11893561
benzyl (1R,5S,6S,7S)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 2013055
benzyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 4640154
(1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176527435
propan-2-yl (1S,5S,6S,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6953902
propan-2-yl (1S,5R,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 754366

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of benzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 6575571) is benzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for benzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for benzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)OCc3ccccc3)[C@@H]4C2=O)cc1.
What is the InChIKey of benzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is FGCRNGIMEMHLIU-VLVHOKLOSA-N. The full InChI is InChI=1S/C23H21NO5/c1-27-17-9-7-16(8-10-17)24-14-23-12-11-18(29-23)19(20(23)21(24)25)22(26)28-13-15-5-3-2-4-6-15/h2-12,18-20H,13-14H2,1H3/t18-,19+,20-,23-/m1/s1.
What are the key properties of benzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
benzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 6575571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).