(5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate

C19H23NO5 — CID 54718749

IUPAC(5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate
SMILESCCOC(=O)C1=C([O-])CC[N@+]12CCC[C@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C19H23NO5/c1-2-24-19(23)17-16(21)10-12-20(17)11-6-9-15(20)18(22)25-13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3/t15-,20-/m0/s1
InChIKeySRKDQZNXUTZIHA-YWZLYKJASA-N
MW345.39 g/mol
LogP1.25
Rot. Bonds5

About (5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate

(5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate (PubChem CID 54718749) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is (5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate.

Molecular Properties

Compound Name(5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate
PubChem CID54718749
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Name(5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate
SMILESCCOC(=O)C1=C([O-])CC[N@+]12CCC[C@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C19H23NO5/c1-2-24-19(23)17-16(21)10-12-20(17)11-6-9-15(20)18(22)25-13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3/t15-,20-/m0/s1
InChIKeySRKDQZNXUTZIHA-YWZLYKJASA-N
XLogP1.25
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 102427445
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
CID 90115827
ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride
CID 88672141
1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate
CID 129196193
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 54733301
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

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate?
The IUPAC name of (5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate (CID 54718749) is (5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate.
What is the SMILES notation for (5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate?
The canonical SMILES for (5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate is CCOC(=O)C1=C([O-])CC[N@+]12CCC[C@H]2C(=O)OCc1ccccc1.
What is the InChIKey of (5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate?
The InChIKey is SRKDQZNXUTZIHA-YWZLYKJASA-N. The full InChI is InChI=1S/C19H23NO5/c1-2-24-19(23)17-16(21)10-12-20(17)11-6-9-15(20)18(22)25-13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3/t15-,20-/m0/s1.
What are the key properties of (5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate?
(5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate has a molecular weight of 345.39 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-4-ethoxycarbonyl-9-phenylmethoxycarbonyl-5-azoniaspiro[4.4]non-3-en-3-olate is sourced from PubChem (CID 54718749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).