(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylic acid

C17H21NO4 — CID 122583100

IUPAC(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)C(=O)NC23CCCCC3)cc1
InChIInChI=1S/C17H21NO4/c1-22-12-7-5-11(6-8-12)14-13(16(20)21)15(19)18-17(14)9-3-2-4-10-17/h5-8,13-14H,2-4,9-10H2,1H3,(H,18,19)(H,20,21)/t13-,14-/m1/s1
InChIKeyHNVPZSLVRXLCHT-ZIAGYGMSSA-N
MW303.36 g/mol
LogP2.31
Rot. Bonds3

About (3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylic acid

(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 122583100) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID122583100
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)C(=O)NC23CCCCC3)cc1
InChIInChI=1S/C17H21NO4/c1-22-12-7-5-11(6-8-12)14-13(16(20)21)15(19)18-17(14)9-3-2-4-10-17/h5-8,13-14H,2-4,9-10H2,1H3,(H,18,19)(H,20,21)/t13-,14-/m1/s1
InChIKeyHNVPZSLVRXLCHT-ZIAGYGMSSA-N
XLogP2.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.31
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

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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)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 2920507
3-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4462850
methyl (1S,3aR,4S,7S,7aR)-1-benzyl-4-[2-[2-(4-methoxyphenyl)ethoxy]ethyl]-6,7-dimethyl-3-oxo-2,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylate
CID 172453092
(3S,4R)-1-(tert-butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762175

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylic acid (CID 122583100) is (3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylic acid is COc1ccc([C@@H]2[C@@H](C(=O)O)C(=O)NC23CCCCC3)cc1.
What is the InChIKey of (3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is HNVPZSLVRXLCHT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H21NO4/c1-22-12-7-5-11(6-8-12)14-13(16(20)21)15(19)18-17(14)9-3-2-4-10-17/h5-8,13-14H,2-4,9-10H2,1H3,(H,18,19)(H,20,21)/t13-,14-/m1/s1.
What are the key properties of (3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylic acid?
(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 122583100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).