methyl (3S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylate

C18H23NO4 — CID 118132850

IUPACmethyl (3S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC2(CCCCC2)C1c1ccc(OC)cc1
InChIInChI=1S/C18H23NO4/c1-22-13-8-6-12(7-9-13)15-14(17(21)23-2)16(20)19-18(15)10-4-3-5-11-18/h6-9,14-15H,3-5,10-11H2,1-2H3,(H,19,20)/t14-,15?/m0/s1
InChIKeyCDMLOJBOOSHGQT-MLCCFXAWSA-N
MW317.38 g/mol
LogP2.40
Rot. Bonds3

About methyl (3S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylate

methyl (3S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylate (PubChem CID 118132850) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl (3S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylate
PubChem CID118132850
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namemethyl (3S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC2(CCCCC2)C1c1ccc(OC)cc1
InChIInChI=1S/C18H23NO4/c1-22-13-8-6-12(7-9-13)15-14(17(21)23-2)16(20)19-18(15)10-4-3-5-11-18/h6-9,14-15H,3-5,10-11H2,1-2H3,(H,19,20)/t14-,15?/m0/s1
InChIKeyCDMLOJBOOSHGQT-MLCCFXAWSA-N
XLogP2.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
3-(4-Octyloxy-phenyl)-pyrrolidine-2,5-dione
CID 3095543
Ethyl 4-(3,4-dimethoxyphenyl)-2-oxo-3-pyrrolidinecarboxylate
CID 13248011
2-Ethyl-2-(4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-ol
CID 201512
NTSR-H4 inhibitor, 4
CID 134612344
(3S,4R)-3-[4-(3-methylbut-3-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione
CID 162896123
(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
Methyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate hydrochloride
CID 138990952
N-(tert-butyl)-1-(4-methoxyphenyl)cyclopentanecarboxamide
CID 972977
N-(tert-butyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 2920507
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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl (3S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylate (CID 118132850) is methyl (3S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl (3S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl (3S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylate is COC(=O)[C@@H]1C(=O)NC2(CCCCC2)C1c1ccc(OC)cc1.
What is the InChIKey of methyl (3S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is CDMLOJBOOSHGQT-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H23NO4/c1-22-13-8-6-12(7-9-13)15-14(17(21)23-2)16(20)19-18(15)10-4-3-5-11-18/h6-9,14-15H,3-5,10-11H2,1-2H3,(H,19,20)/t14-,15?/m0/s1.
What are the key properties of methyl (3S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylate?
methyl (3S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-(4-methoxyphenyl)-2-oxo-1-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 118132850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).