3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid

C16H19NO4 — CID 59455391

IUPAC3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid
SMILESCc1ccccc1N1CC2(CCC(C(=O)O)CC2)OC1=O
InChIInChI=1S/C16H19NO4/c1-11-4-2-3-5-13(11)17-10-16(21-15(17)20)8-6-12(7-9-16)14(18)19/h2-5,12H,6-10H2,1H3,(H,18,19)
InChIKeyMTDHSEYEZWXCJG-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.97
Rot. Bonds2

About 3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid

3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 59455391) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID59455391
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid
SMILESCc1ccccc1N1CC2(CCC(C(=O)O)CC2)OC1=O
InChIInChI=1S/C16H19NO4/c1-11-4-2-3-5-13(11)17-10-16(21-15(17)20)8-6-12(7-9-16)14(18)19/h2-5,12H,6-10H2,1H3,(H,18,19)
InChIKeyMTDHSEYEZWXCJG-UHFFFAOYSA-N
XLogP2.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-((2S)-1-((tert-butoxy)carbonyl)-2,3-dihydro-1H-indol-2-yl)acetic acid
CID 137942981
Ethyl 3-(4-fluorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylate
CID 57576487
Ethyl 3-(2-fluorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylate
CID 57576539
3-(2-Fluorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid
CID 59455398
3-(4-Fluorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid
CID 59455439
4-[[2-Oxo-8-[4-(trifluoromethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 68211802
4-Ethyl-3-(2-fluorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid
CID 68485769
4-Ethyl-3-(4-fluorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid
CID 68486855
4-[(5-Fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499048
4-[(4-Fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499057
4-[(3-Fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499222
4-[(6-Fluoro-2,3-dihydroindol-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499901

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid (CID 59455391) is 3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid is Cc1ccccc1N1CC2(CCC(C(=O)O)CC2)OC1=O.
What is the InChIKey of 3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is MTDHSEYEZWXCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11-4-2-3-5-13(11)17-10-16(21-15(17)20)8-6-12(7-9-16)14(18)19/h2-5,12H,6-10H2,1H3,(H,18,19).
What are the key properties of 3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid?
3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 59455391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).