(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.4]nonane-3-carboxylic acid

C16H19NO4 — CID 122592349

IUPAC(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCOc1ccc([C@H]2[C@H](C(=O)O)C(=O)NC23CCCC3)cc1
InChIInChI=1S/C16H19NO4/c1-21-11-6-4-10(5-7-11)13-12(15(19)20)14(18)17-16(13)8-2-3-9-16/h4-7,12-13H,2-3,8-9H2,1H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1
InChIKeyYMTBVDVVSDXQMV-STQMWFEESA-N
MW289.33 g/mol
LogP1.92
Rot. Bonds3

About (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.4]nonane-3-carboxylic acid

(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.4]nonane-3-carboxylic acid (PubChem CID 122592349) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.4]nonane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.4]nonane-3-carboxylic acid
PubChem CID122592349
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCOc1ccc([C@H]2[C@H](C(=O)O)C(=O)NC23CCCC3)cc1
InChIInChI=1S/C16H19NO4/c1-21-11-6-4-10(5-7-11)13-12(15(19)20)14(18)17-16(13)8-2-3-9-16/h4-7,12-13H,2-3,8-9H2,1H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1
InChIKeyYMTBVDVVSDXQMV-STQMWFEESA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 2841264
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4-(3,4-Dimethoxy-phenyl)-2-oxo-pyrrolidine-3-carboxylic acid
CID 14537170
CID 145720609
CID 145720609
NTSR-H4 inhibitor, 4
CID 134612344
(3S*,4S*)-4-isopropyl-1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-3-pyrrolidinecarboxylic acid
CID 72866515
(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 118132886
Methyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 122583178
N-(tert-butyl)-1-(4-methoxyphenyl)cyclopentanecarboxamide
CID 972977
3-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4462850
(3S,4R)-1-(tert-butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762175
4-(4-Methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 2836872

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.4]nonane-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.4]nonane-3-carboxylic acid (CID 122592349) is (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.4]nonane-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.4]nonane-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.4]nonane-3-carboxylic acid is COc1ccc([C@H]2[C@H](C(=O)O)C(=O)NC23CCCC3)cc1.
What is the InChIKey of (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.4]nonane-3-carboxylic acid?
The InChIKey is YMTBVDVVSDXQMV-STQMWFEESA-N. The full InChI is InChI=1S/C16H19NO4/c1-21-11-6-4-10(5-7-11)13-12(15(19)20)14(18)17-16(13)8-2-3-9-16/h4-7,12-13H,2-3,8-9H2,1H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1.
What are the key properties of (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.4]nonane-3-carboxylic acid?
(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.4]nonane-3-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.4]nonane-3-carboxylic acid is sourced from PubChem (CID 122592349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).