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

C23H20ClNO4 — CID 11893561

IUPACbenzyl (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
SMILESCc1cc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)OCc3ccccc3)[C@@H]4C2=O)ccc1Cl
InChIInChI=1S/C23H20ClNO4/c1-14-11-16(7-8-17(14)24)25-13-23-10-9-18(29-23)19(20(23)21(25)26)22(27)28-12-15-5-3-2-4-6-15/h2-11,18-20H,12-13H2,1H3/t18-,19-,20+,23-/m0/s1
InChIKeyVCGSOIOXLQVRHJ-GJPOJAMWSA-N
MW409.87 g/mol
LogP3.68
Rot. Bonds4

About 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

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 (PubChem CID 11893561) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID11893561
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Namebenzyl (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
SMILESCc1cc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)OCc3ccccc3)[C@@H]4C2=O)ccc1Cl
InChIInChI=1S/C23H20ClNO4/c1-14-11-16(7-8-17(14)24)25-13-23-10-9-18(29-23)19(20(23)21(25)26)22(27)28-12-15-5-3-2-4-6-15/h2-11,18-20H,12-13H2,1H3/t18-,19-,20+,23-/m0/s1
InChIKeyVCGSOIOXLQVRHJ-GJPOJAMWSA-N
XLogP3.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
propyl (1R,5R,6R,7R)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124717854
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 (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
benzyl (1R,5S,6S,7R)-4-oxo-3-[3-(trifluoromethyl)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 99985650
ethyl (1S,5R,6S,7S)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23229791
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
benzyl (5S,6R,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 91653729
propyl (1S,5R,6R,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 2036871

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)OCc3ccccc3)[C@@H]4C2=O)ccc1Cl.
What is the InChIKey of 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?
The InChIKey is VCGSOIOXLQVRHJ-GJPOJAMWSA-N. The full InChI is InChI=1S/C23H20ClNO4/c1-14-11-16(7-8-17(14)24)25-13-23-10-9-18(29-23)19(20(23)21(25)26)22(27)28-12-15-5-3-2-4-6-15/h2-11,18-20H,12-13H2,1H3/t18-,19-,20+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 409.87 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11893561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).