1-ethyl-3-[(3-methoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid

C17H20O4 — CID 67684924

IUPAC1-ethyl-3-[(3-methoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC12C(=O)C(Cc3cccc(OC)c3)CC1C2C(=O)O
InChIInChI=1S/C17H20O4/c1-3-17-13(14(17)16(19)20)9-11(15(17)18)7-10-5-4-6-12(8-10)21-2/h4-6,8,11,13-14H,3,7,9H2,1-2H3,(H,19,20)
InChIKeyZZGYSIXWCZXIMT-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.55
Rot. Bonds5

About 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid

1-ethyl-3-[(3-methoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 67684924) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-[(3-methoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID67684924
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name1-ethyl-3-[(3-methoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC12C(=O)C(Cc3cccc(OC)c3)CC1C2C(=O)O
InChIInChI=1S/C17H20O4/c1-3-17-13(14(17)16(19)20)9-11(15(17)18)7-10-5-4-6-12(8-10)21-2/h4-6,8,11,13-14H,3,7,9H2,1-2H3,(H,19,20)
InChIKeyZZGYSIXWCZXIMT-UHFFFAOYSA-N
XLogP2.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 57106440
dimethyl (2S,4R)-4-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11023670
4-[(3-methoxyphenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 59180161
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
cis-(1S,2R)-2-[(3-methoxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93376998
1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 145337501
7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072249
1-methoxy-3-propylbenzene
CID 14270128
4-ethyl-1-[(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114431427
5-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115061684
3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 82481104
(3S)-1-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 932254

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (CID 67684924) is 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is CCC12C(=O)C(Cc3cccc(OC)c3)CC1C2C(=O)O.
What is the InChIKey of 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is ZZGYSIXWCZXIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-3-17-13(14(17)16(19)20)9-11(15(17)18)7-10-5-4-6-12(8-10)21-2/h4-6,8,11,13-14H,3,7,9H2,1-2H3,(H,19,20).
What are the key properties of 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 288.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 67684924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).