3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C14H15NO4 — CID 3284316

IUPAC3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCOc1cccc(C(=O)N2CC3CC3C2C(=O)O)c1
InChIInChI=1S/C14H15NO4/c1-19-10-4-2-3-8(5-10)13(16)15-7-9-6-11(9)12(15)14(17)18/h2-5,9,11-12H,6-7H2,1H3,(H,17,18)
InChIKeyQACJHRLGLSVZIU-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.24
Rot. Bonds3

About 3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 3284316) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID3284316
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCOc1cccc(C(=O)N2CC3CC3C2C(=O)O)c1
InChIInChI=1S/C14H15NO4/c1-19-10-4-2-3-8(5-10)13(16)15-7-9-6-11(9)12(15)14(17)18/h2-5,9,11-12H,6-7H2,1H3,(H,17,18)
InChIKeyQACJHRLGLSVZIU-UHFFFAOYSA-N
XLogP1.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3-dicyclopropylazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 122152021
1-(3-methoxybenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421987
(3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272689
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxyphenyl)methanone
CID 66210256
methyl (2S,4S)-4-methoxy-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 99984117
2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119181198
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 95043086
2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 171915519
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128984749
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119634499
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128985160

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 3284316) is 3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is COc1cccc(C(=O)N2CC3CC3C2C(=O)O)c1.
What is the InChIKey of 3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is QACJHRLGLSVZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-19-10-4-2-3-8(5-10)13(16)15-7-9-6-11(9)12(15)14(17)18/h2-5,9,11-12H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 3284316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).