benzyl (1S,5S,8S)-8-ethoxy-7-methylidene-4-oxo-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C19H21NO4 — CID 101261836

IUPACbenzyl (1S,5S,8S)-8-ethoxy-7-methylidene-4-oxo-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESC=C1C[C@H]2C(=O)C=C[C@@H]([C@H]1OCC)N2C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO4/c1-3-23-18-13(2)11-16-17(21)10-9-15(18)20(16)19(22)24-12-14-7-5-4-6-8-14/h4-10,15-16,18H,2-3,11-12H2,1H3/t15-,16-,18-/m0/s1
InChIKeyJUBWOTVJELQIHV-BQFCYCMXSA-N
MW327.38 g/mol
LogP2.87
Rot. Bonds4

About benzyl (1S,5S,8S)-8-ethoxy-7-methylidene-4-oxo-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl (1S,5S,8S)-8-ethoxy-7-methylidene-4-oxo-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 101261836) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is benzyl (1S,5S,8S)-8-ethoxy-7-methylidene-4-oxo-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5S,8S)-8-ethoxy-7-methylidene-4-oxo-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID101261836
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namebenzyl (1S,5S,8S)-8-ethoxy-7-methylidene-4-oxo-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESC=C1C[C@H]2C(=O)C=C[C@@H]([C@H]1OCC)N2C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO4/c1-3-23-18-13(2)11-16-17(21)10-9-15(18)20(16)19(22)24-12-14-7-5-4-6-8-14/h4-10,15-16,18H,2-3,11-12H2,1H3/t15-,16-,18-/m0/s1
InChIKeyJUBWOTVJELQIHV-BQFCYCMXSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 101390486
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate
CID 91191519
8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate
CID 11381482
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 70835288
benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate
CID 11493240
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86702797

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5S,8S)-8-ethoxy-7-methylidene-4-oxo-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl (1S,5S,8S)-8-ethoxy-7-methylidene-4-oxo-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 101261836) is benzyl (1S,5S,8S)-8-ethoxy-7-methylidene-4-oxo-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl (1S,5S,8S)-8-ethoxy-7-methylidene-4-oxo-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl (1S,5S,8S)-8-ethoxy-7-methylidene-4-oxo-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is C=C1C[C@H]2C(=O)C=C[C@@H]([C@H]1OCC)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,5S,8S)-8-ethoxy-7-methylidene-4-oxo-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is JUBWOTVJELQIHV-BQFCYCMXSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-23-18-13(2)11-16-17(21)10-9-15(18)20(16)19(22)24-12-14-7-5-4-6-8-14/h4-10,15-16,18H,2-3,11-12H2,1H3/t15-,16-,18-/m0/s1.
What are the key properties of benzyl (1S,5S,8S)-8-ethoxy-7-methylidene-4-oxo-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl (1S,5S,8S)-8-ethoxy-7-methylidene-4-oxo-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5S,8S)-8-ethoxy-7-methylidene-4-oxo-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 101261836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).